1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid

C19H27N3O4 — CID 122118385

IUPAC1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCNC(=O)N(C)Cc2ccccc2)C1
InChIInChI=1S/C19H27N3O4/c1-14-10-16(18(24)25)13-22(11-14)17(23)8-9-20-19(26)21(2)12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyJTWRSCWSAZIRQQ-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.79
Rot. Bonds6

About 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid

1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118385) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118385
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CCNC(=O)N(C)Cc2ccccc2)C1
InChIInChI=1S/C19H27N3O4/c1-14-10-16(18(24)25)13-22(11-14)17(23)8-9-20-19(26)21(2)12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyJTWRSCWSAZIRQQ-UHFFFAOYSA-N
XLogP1.79
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113705
3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119411270
1-benzyl-1-methyl-3-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]urea;hydrochloride
CID 119561837
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119518811
3-[[benzyl(methyl)carbamoyl]amino]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]propanamide
CID 56512790
1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea
CID 56515328
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257410
1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56505549
1-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123873
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014
1-[3-[[benzyl(methyl)amino]methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122116998

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid (CID 122118385) is 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CCNC(=O)N(C)Cc2ccccc2)C1.
What is the InChIKey of 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is JTWRSCWSAZIRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-14-10-16(18(24)25)13-22(11-14)17(23)8-9-20-19(26)21(2)12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,26)(H,24,25).
What are the key properties of 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid?
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).