1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C19H26ClN3O4 — CID 122102349

IUPAC1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cc(C(=O)N(C)C(C)C)ccc2Cl)C1
InChIInChI=1S/C19H26ClN3O4/c1-11(2)22(4)17(24)13-5-6-15(20)16(8-13)21-19(27)23-9-12(3)7-14(10-23)18(25)26/h5-6,8,11-12,14H,7,9-10H2,1-4H3,(H,21,27)(H,25,26)
InChIKeyNPZWFUKOXAKDLL-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.39
Rot. Bonds4

About 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102349) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102349
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cc(C(=O)N(C)C(C)C)ccc2Cl)C1
InChIInChI=1S/C19H26ClN3O4/c1-11(2)22(4)17(24)13-5-6-15(20)16(8-13)21-19(27)23-9-12(3)7-14(10-23)18(25)26/h5-6,8,11-12,14H,7,9-10H2,1-4H3,(H,21,27)(H,25,26)
InChIKeyNPZWFUKOXAKDLL-UHFFFAOYSA-N
XLogP3.39
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079612
1-[(2-chloro-5-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102219
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101967
(2S,4S)-N-[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]-2-methylpiperidine-4-carboxamide
CID 120628461
1-[(4-chloro-3-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103008
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
1-[[4-(dimethylcarbamoyl)-3-methylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102456
1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102649
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959706
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103113
3-[(3-aminocyclohexanecarbonyl)amino]-4-chloro-N-methyl-N-propan-2-ylbenzamide
CID 119759863
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102349) is 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2cc(C(=O)N(C)C(C)C)ccc2Cl)C1.
What is the InChIKey of 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is NPZWFUKOXAKDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-11(2)22(4)17(24)13-5-6-15(20)16(8-13)21-19(27)23-9-12(3)7-14(10-23)18(25)26/h5-6,8,11-12,14H,7,9-10H2,1-4H3,(H,21,27)(H,25,26).
What are the key properties of 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 395.89 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).