[4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate

C20H30N4O5 — CID 172576676

IUPAC[4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate
SMILESCNC(C)C(=O)Nc1ccc(COC(=O)NCCN(C)C(=O)CC(C)C=O)cc1
InChIInChI=1S/C20H30N4O5/c1-14(12-25)11-18(26)24(4)10-9-22-20(28)29-13-16-5-7-17(8-6-16)23-19(27)15(2)21-3/h5-8,12,14-15,21H,9-11,13H2,1-4H3,(H,22,28)(H,23,27)
InChIKeyMSEOBFGWTAAFPB-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.14
Rot. Bonds11

About [4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate

[4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate (PubChem CID 172576676) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is [4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate.

Molecular Properties

Compound Name[4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate
PubChem CID172576676
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name[4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate
SMILESCNC(C)C(=O)Nc1ccc(COC(=O)NCCN(C)C(=O)CC(C)C=O)cc1
InChIInChI=1S/C20H30N4O5/c1-14(12-25)11-18(26)24(4)10-9-22-20(28)29-13-16-5-7-17(8-6-16)23-19(27)15(2)21-3/h5-8,12,14-15,21H,9-11,13H2,1-4H3,(H,22,28)(H,23,27)
InChIKeyMSEOBFGWTAAFPB-UHFFFAOYSA-N
XLogP1.14
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-2-(methylamino)propanamide;N-methyl-4-oxo-N-[3-oxo-3-(2-oxoethylamino)propyl]-3-sulfanylbutanamide;propane
CID 142573328
(4-propan-2-ylphenyl)methyl N-[2-[acetyl(methyl)amino]ethyl]carbamate
CID 178047319
[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 148521428
[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen
CID 166454058
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate
CID 166675608
[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 167041985
(4-tert-butylphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 170086914
(4-methoxyphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 127523781
[4-[(2-formamidoacetyl)amino]phenyl]methyl N-(2-methylpropyl)carbamate
CID 170966798
[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate
CID 139354555
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976

Frequently Asked Questions

What is the IUPAC name of [4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate?
The IUPAC name of [4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate (CID 172576676) is [4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate.
What is the SMILES notation for [4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate?
The canonical SMILES for [4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate is CNC(C)C(=O)Nc1ccc(COC(=O)NCCN(C)C(=O)CC(C)C=O)cc1.
What is the InChIKey of [4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate?
The InChIKey is MSEOBFGWTAAFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-14(12-25)11-18(26)24(4)10-9-22-20(28)29-13-16-5-7-17(8-6-16)23-19(27)15(2)21-3/h5-8,12,14-15,21H,9-11,13H2,1-4H3,(H,22,28)(H,23,27).
What are the key properties of [4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate?
[4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate has a molecular weight of 406.48 g/mol, XLogP of 1.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methylamino)propanoylamino]phenyl]methyl N-[2-[methyl-(3-methyl-4-oxobutanoyl)amino]ethyl]carbamate is sourced from PubChem (CID 172576676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).