[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea

C28H52N6O6 — CID 162681938

IUPAC[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea
SMILESCCC.CCCCC(=O)NC(C=O)C(C)C.CCCNC(N)=O.CNCC(=O)Nc1ccc(COC(N)=O)cc1
InChIInChI=1S/C11H15N3O3.C10H19NO2.C4H10N2O.C3H8/c1-13-6-10(15)14-9-4-2-8(3-5-9)7-17-11(12)16;1-4-5-6-10(13)11-9(7-12)8(2)3;1-2-3-6-4(5)7;1-3-2/h2-5,13H,6-7H2,1H3,(H2,12,16)(H,14,15);7-9H,4-6H2,1-3H3,(H,11,13);2-3H2,1H3,(H3,5,6,7);3H2,1-2H3
InChIKeyWRQGLHJPODAHKT-UHFFFAOYSA-N
MW568.76 g/mol
LogP3.44
Rot. Bonds13

About [4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea

[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea (PubChem CID 162681938) has the molecular formula C28H52N6O6 and a molecular weight of 568.76 g/mol. Its IUPAC name is [4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea.

Molecular Properties

Compound Name[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea
PubChem CID162681938
Molecular FormulaC28H52N6O6
Molecular Weight568.76 g/mol
Exact Mass568.39
IUPAC Name[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea
SMILESCCC.CCCCC(=O)NC(C=O)C(C)C.CCCNC(N)=O.CNCC(=O)Nc1ccc(COC(N)=O)cc1
InChIInChI=1S/C11H15N3O3.C10H19NO2.C4H10N2O.C3H8/c1-13-6-10(15)14-9-4-2-8(3-5-9)7-17-11(12)16;1-4-5-6-10(13)11-9(7-12)8(2)3;1-2-3-6-4(5)7;1-3-2/h2-5,13H,6-7H2,1H3,(H2,12,16)(H,14,15);7-9H,4-6H2,1-3H3,(H,11,13);2-3H2,1H3,(H3,5,6,7);3H2,1-2H3
InChIKeyWRQGLHJPODAHKT-UHFFFAOYSA-N
XLogP3.44
TPSA194.74 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 163384887
CID 163384887
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide
CID 170595677
[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
CID 176987623
2-formamido-N-[4-(hydroxymethyl)phenyl]acetamide;3-methylbutan-2-amine;propylurea
CID 142601689
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
ethane;1-methoxy-3-methylbutane;[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate;propylurea
CID 144981494
ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817
[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea
CID 176959568
butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea
CID 171541560
[4-[[2-[[3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 171804691
ethane;2-formamido-N-[4-(methylaminomethyl)phenyl]acetamide;(2R)-N-methyl-1-phenylpropan-2-amine;propylurea
CID 171545608

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea?
The IUPAC name of [4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea (CID 162681938) is [4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea.
What is the SMILES notation for [4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea?
The canonical SMILES for [4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea is CCC.CCCCC(=O)NC(C=O)C(C)C.CCCNC(N)=O.CNCC(=O)Nc1ccc(COC(N)=O)cc1.
What is the InChIKey of [4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea?
The InChIKey is WRQGLHJPODAHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3.C10H19NO2.C4H10N2O.C3H8/c1-13-6-10(15)14-9-4-2-8(3-5-9)7-17-11(12)16;1-4-5-6-10(13)11-9(7-12)8(2)3;1-2-3-6-4(5)7;1-3-2/h2-5,13H,6-7H2,1H3,(H2,12,16)(H,14,15);7-9H,4-6H2,1-3H3,(H,11,13);2-3H2,1H3,(H3,5,6,7);3H2,1-2H3.
What are the key properties of [4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea?
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea has a molecular weight of 568.76 g/mol, XLogP of 3.44, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbamate;N-(3-methyl-1-oxobutan-2-yl)pentanamide;propane;propylurea is sourced from PubChem (CID 162681938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).