(3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide

C20H29ClN4O3 — CID 95112221

IUPAC(3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
SMILESCC[C@]1(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C20H29ClN4O3/c1-4-20(7-8-24(14-20)19(27)22-2)25-11-9-23(10-12-25)18(26)16-13-15(21)5-6-17(16)28-3/h5-6,13H,4,7-12,14H2,1-3H3,(H,22,27)/t20-/m0/s1
InChIKeyNACOPAARVWHLIL-FQEVSTJZSA-N
MW408.93 g/mol
LogP2.30
Rot. Bonds4

About (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide

(3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide (PubChem CID 95112221) has the molecular formula C20H29ClN4O3 and a molecular weight of 408.93 g/mol. Its IUPAC name is (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
PubChem CID95112221
Molecular FormulaC20H29ClN4O3
Molecular Weight408.93 g/mol
Exact Mass408.19
IUPAC Name(3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
SMILESCC[C@]1(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C20H29ClN4O3/c1-4-20(7-8-24(14-20)19(27)22-2)25-11-9-23(10-12-25)18(26)16-13-15(21)5-6-17(16)28-3/h5-6,13H,4,7-12,14H2,1-3H3,(H,22,27)/t20-/m0/s1
InChIKeyNACOPAARVWHLIL-FQEVSTJZSA-N
XLogP2.30
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
(4-chloro-2-methoxyphenyl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 53194204
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 60588635
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one
CID 95112181
[2-(5-chloro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
CID 4296379
(5-chloro-2-methoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
CID 56751265
1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63144862
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568491

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide (CID 95112221) is (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide is CC[C@]1(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)CCN(C(=O)NC)C1.
What is the InChIKey of (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
The InChIKey is NACOPAARVWHLIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29ClN4O3/c1-4-20(7-8-24(14-20)19(27)22-2)25-11-9-23(10-12-25)18(26)16-13-15(21)5-6-17(16)28-3/h5-6,13H,4,7-12,14H2,1-3H3,(H,22,27)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
(3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide has a molecular weight of 408.93 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 95112221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).