(3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide

C16H21ClN4O3 — CID 51924999

IUPAC(3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)[C@H]1CCCN(C(N)=O)C1
InChIInChI=1S/C16H21ClN4O3/c1-10-12(17)5-2-6-13(10)20-14(22)8-19-15(23)11-4-3-7-21(9-11)16(18)24/h2,5-6,11H,3-4,7-9H2,1H3,(H2,18,24)(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeyFTDKVIPEVRODPE-NSHDSACASA-N
MW352.82 g/mol
LogP1.49
Rot. Bonds4

About (3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide

(3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide (PubChem CID 51924999) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is (3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide
PubChem CID51924999
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name(3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)[C@H]1CCCN(C(N)=O)C1
InChIInChI=1S/C16H21ClN4O3/c1-10-12(17)5-2-6-13(10)20-14(22)8-19-15(23)11-4-3-7-21(9-11)16(18)24/h2,5-6,11H,3-4,7-9H2,1H3,(H2,18,24)(H,19,23)(H,20,22)/t11-/m0/s1
InChIKeyFTDKVIPEVRODPE-NSHDSACASA-N
XLogP1.49
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorobenzoyl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 17498503
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
(3R)-3-N-[2-(2,3-dichlorophenyl)ethyl]piperidine-1,3-dicarboxamide
CID 95156511
N-[2-(2-ethylanilino)-2-oxoethyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 43066089
3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092452
3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092451
N-[2-(2-chloroanilino)-2-oxoethyl]cyclobutanecarboxamide
CID 112997775
1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908495
3-N-(2-anilino-2-oxoethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55991364
tert-butyl 3-[[2-(2-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 24512754

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide (CID 51924999) is (3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide is Cc1c(Cl)cccc1NC(=O)CNC(=O)[C@H]1CCCN(C(N)=O)C1.
What is the InChIKey of (3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide?
The InChIKey is FTDKVIPEVRODPE-NSHDSACASA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-10-12(17)5-2-6-13(10)20-14(22)8-19-15(23)11-4-3-7-21(9-11)16(18)24/h2,5-6,11H,3-4,7-9H2,1H3,(H2,18,24)(H,19,23)(H,20,22)/t11-/m0/s1.
What are the key properties of (3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide?
(3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide has a molecular weight of 352.82 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 51924999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).