ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea

C35H66N8O7 — CID 171804377

IUPACethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea
SMILESCC.CCCNC(N)=O.CCNCC(=O)NC(C)C(C)C.CCNCCNC(=O)c1cc(NC(=O)CNC=O)ccc1COC(=O)C(C)CC
InChIInChI=1S/C20H30N4O5.C9H20N2O.C4H10N2O.C2H6/c1-4-14(3)20(28)29-12-15-6-7-16(24-18(26)11-22-13-25)10-17(15)19(27)23-9-8-21-5-2;1-5-10-6-9(12)11-8(4)7(2)3;1-2-3-6-4(5)7;1-2/h6-7,10,13-14,21H,4-5,8-9,11-12H2,1-3H3,(H,22,25)(H,23,27)(H,24,26);7-8,10H,5-6H2,1-4H3,(H,11,12);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyFRTOEILWMLWWOK-UHFFFAOYSA-N
MW710.96 g/mol
LogP2.65
Rot. Bonds20

About ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea

ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea (PubChem CID 171804377) has the molecular formula C35H66N8O7 and a molecular weight of 710.96 g/mol. Its IUPAC name is ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea.

Molecular Properties

Compound Nameethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea
PubChem CID171804377
Molecular FormulaC35H66N8O7
Molecular Weight710.96 g/mol
Exact Mass710.51
IUPAC Nameethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea
SMILESCC.CCCNC(N)=O.CCNCC(=O)NC(C)C(C)C.CCNCCNC(=O)c1cc(NC(=O)CNC=O)ccc1COC(=O)C(C)CC
InChIInChI=1S/C20H30N4O5.C9H20N2O.C4H10N2O.C2H6/c1-4-14(3)20(28)29-12-15-6-7-16(24-18(26)11-22-13-25)10-17(15)19(27)23-9-8-21-5-2;1-5-10-6-9(12)11-8(4)7(2)3;1-2-3-6-4(5)7;1-2/h6-7,10,13-14,21H,4-5,8-9,11-12H2,1-3H3,(H,22,25)(H,23,27)(H,24,26);7-8,10H,5-6H2,1-4H3,(H,11,12);2-3H2,1H3,(H3,5,6,7);1-2H3
InChIKeyFRTOEILWMLWWOK-UHFFFAOYSA-N
XLogP2.65
TPSA221.88 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.96
LogP ≤ 52.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propylurea
CID 171804676
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
2-formamido-N-[4-(hydroxymethyl)phenyl]acetamide;3-methylbutan-2-amine;propylurea
CID 142601689
[2-(2-aminoethylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propanamide;propylurea
CID 171804643
2-[2-(carbamoylamino)ethylamino]-N-(3-methylbutan-2-yl)acetamide
CID 83113955
[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea
CID 176959568
5-[[1-[[2-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(ethylamino)-5-oxopentanoic acid
CID 171804796
[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propanoic acid;propylurea
CID 171804668
[2-carbamoyl-4-[[2-[[3-methyl-2-[[2-[3-(4-methyl-3-oxopentoxy)propanoylamino]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate;propanamide;propylurea
CID 171804406
[2-[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-4-formamidophenyl]methyl 2-methylpropanoate
CID 171804525
[2-(methylcarbamoyl)-4-[[2-[[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804689
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea
CID 162681938

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea?
The IUPAC name of ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea (CID 171804377) is ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea.
What is the SMILES notation for ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea?
The canonical SMILES for ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea is CC.CCCNC(N)=O.CCNCC(=O)NC(C)C(C)C.CCNCCNC(=O)c1cc(NC(=O)CNC=O)ccc1COC(=O)C(C)CC.
What is the InChIKey of ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea?
The InChIKey is FRTOEILWMLWWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5.C9H20N2O.C4H10N2O.C2H6/c1-4-14(3)20(28)29-12-15-6-7-16(24-18(26)11-22-13-25)10-17(15)19(27)23-9-8-21-5-2;1-5-10-6-9(12)11-8(4)7(2)3;1-2-3-6-4(5)7;1-2/h6-7,10,13-14,21H,4-5,8-9,11-12H2,1-3H3,(H,22,25)(H,23,27)(H,24,26);7-8,10H,5-6H2,1-4H3,(H,11,12);2-3H2,1H3,(H3,5,6,7);1-2H3.
What are the key properties of ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea?
ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea has a molecular weight of 710.96 g/mol, XLogP of 2.65, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[2-(ethylamino)ethylcarbamoyl]-4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylbutanoate;2-(ethylamino)-N-(3-methylbutan-2-yl)acetamide;propylurea is sourced from PubChem (CID 171804377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).