5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide

C21H30ClN3O3 — CID 139674623

IUPAC5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cc(OC)c(C(=O)N[C@@H]2CCN(C3CCCCC3)C2)cc1Cl
InChIInChI=1S/C21H30ClN3O3/c1-3-20(26)24-18-12-19(28-2)16(11-17(18)22)21(27)23-14-9-10-25(13-14)15-7-5-4-6-8-15/h11-12,14-15H,3-10,13H2,1-2H3,(H,23,27)(H,24,26)/t14-/m1/s1
InChIKeyRZPQDXDYYMPCTK-CQSZACIVSA-N
MW407.94 g/mol
LogP3.83
Rot. Bonds6

About 5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide

5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide (PubChem CID 139674623) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide
PubChem CID139674623
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1cc(OC)c(C(=O)N[C@@H]2CCN(C3CCCCC3)C2)cc1Cl
InChIInChI=1S/C21H30ClN3O3/c1-3-20(26)24-18-12-19(28-2)16(11-17(18)22)21(27)23-14-9-10-25(13-14)15-7-5-4-6-8-15/h11-12,14-15H,3-10,13H2,1-2H3,(H,23,27)(H,24,26)/t14-/m1/s1
InChIKeyRZPQDXDYYMPCTK-CQSZACIVSA-N
XLogP3.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride
CID 21477032
N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 3044764
methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 18981833
2,4-dichloro-N-(1-cyclohexylpyrrolidin-3-yl)benzamide
CID 12898848
4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 139674673
3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
CID 142628573
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
5-chloro-4-[(2-chloroacetyl)amino]-2-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 70574836
2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
CID 139814241
(E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate
CID 18981888

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide?
The IUPAC name of 5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide (CID 139674623) is 5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide.
What is the SMILES notation for 5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide?
The canonical SMILES for 5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide is CCC(=O)Nc1cc(OC)c(C(=O)N[C@@H]2CCN(C3CCCCC3)C2)cc1Cl.
What is the InChIKey of 5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide?
The InChIKey is RZPQDXDYYMPCTK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-3-20(26)24-18-12-19(28-2)16(11-17(18)22)21(27)23-14-9-10-25(13-14)15-7-5-4-6-8-15/h11-12,14-15H,3-10,13H2,1-2H3,(H,23,27)(H,24,26)/t14-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide?
5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide has a molecular weight of 407.94 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide is sourced from PubChem (CID 139674623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).