N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide

C20H25ClN2O — CID 810447

IUPACN-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
SMILESCC[C@H](C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C20H25ClN2O/c1-3-15(2)23(20(24)17-9-10-17)14-19-8-5-11-22(19)13-16-6-4-7-18(21)12-16/h4-8,11-12,15,17H,3,9-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeySAPKRYQNSAMTOF-HNNXBMFYSA-N
MW344.89 g/mol
LogP4.73
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide

N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 810447) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
PubChem CID810447
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC NameN-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
SMILESCC[C@H](C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C20H25ClN2O/c1-3-15(2)23(20(24)17-9-10-17)14-19-8-5-11-22(19)13-16-6-4-7-18(21)12-16/h4-8,11-12,15,17H,3,9-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeySAPKRYQNSAMTOF-HNNXBMFYSA-N
XLogP4.73
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3946261
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3322535
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide
CID 42764473
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 7397709
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide
CID 3884504
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 3466397
N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
CID 4304454
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopentanecarboxamide
CID 3594954
N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
CID 7347853
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 4221110
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide
CID 5161057
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810323

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide (CID 810447) is N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide is CC[C@H](C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is SAPKRYQNSAMTOF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25ClN2O/c1-3-15(2)23(20(24)17-9-10-17)14-19-8-5-11-22(19)13-16-6-4-7-18(21)12-16/h4-8,11-12,15,17H,3,9-10,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide?
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 344.89 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 810447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).