1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid

C19H27N3O4 — CID 122091808

IUPAC1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC(C(=O)O)CC2)cc1C(=O)N(C)C(C)C
InChIInChI=1S/C19H27N3O4/c1-12(2)21(4)17(23)16-11-15(6-5-13(16)3)20-19(26)22-9-7-14(8-10-22)18(24)25/h5-6,11-12,14H,7-10H2,1-4H3,(H,20,26)(H,24,25)
InChIKeyLEAPBJCWROJWTP-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.80
Rot. Bonds4

About 1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid

1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122091808) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122091808
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC(C(=O)O)CC2)cc1C(=O)N(C)C(C)C
InChIInChI=1S/C19H27N3O4/c1-12(2)21(4)17(23)16-11-15(6-5-13(16)3)20-19(26)22-9-7-14(8-10-22)18(24)25/h5-6,11-12,14H,7-10H2,1-4H3,(H,20,26)(H,24,25)
InChIKeyLEAPBJCWROJWTP-UHFFFAOYSA-N
XLogP2.80
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397
1-[(3-ethoxy-4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122079089
2-methyl-5-(piperidine-1-carbonylamino)benzoic acid
CID 63653011
3-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 146102908
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
1-[(3-methoxy-4-propan-2-yloxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122090112
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-[(3,4-diethylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122088784
5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 106670762
1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079612
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
1-[(4-ethyl-3-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122087514

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid (CID 122091808) is 1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid is Cc1ccc(NC(=O)N2CCC(C(=O)O)CC2)cc1C(=O)N(C)C(C)C.
What is the InChIKey of 1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is LEAPBJCWROJWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-12(2)21(4)17(23)16-11-15(6-5-13(16)3)20-19(26)22-9-7-14(8-10-22)18(24)25/h5-6,11-12,14H,7-10H2,1-4H3,(H,20,26)(H,24,25).
What are the key properties of 1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid?
1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-3-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122091808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).