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

C21H29ClN2O — CID 42764473

IUPACN-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide
SMILESCCCCC(=O)N(Cc1cccn1Cc1cccc(Cl)c1)C(C)CC
InChIInChI=1S/C21H29ClN2O/c1-4-6-12-21(25)24(17(3)5-2)16-20-11-8-13-23(20)15-18-9-7-10-19(22)14-18/h7-11,13-14,17H,4-6,12,15-16H2,1-3H3
InChIKeyPWWGAUZNVSJXBL-UHFFFAOYSA-N
MW360.93 g/mol
LogP5.51
Rot. Bonds9

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

N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide (PubChem CID 42764473) has the molecular formula C21H29ClN2O and a molecular weight of 360.93 g/mol. Its IUPAC name is N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide
PubChem CID42764473
Molecular FormulaC21H29ClN2O
Molecular Weight360.93 g/mol
Exact Mass360.20
IUPAC NameN-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide
SMILESCCCCC(=O)N(Cc1cccn1Cc1cccc(Cl)c1)C(C)CC
InChIInChI=1S/C21H29ClN2O/c1-4-6-12-21(25)24(17(3)5-2)16-20-11-8-13-23(20)15-18-9-7-10-19(22)14-18/h7-11,13-14,17H,4-6,12,15-16H2,1-3H3
InChIKeyPWWGAUZNVSJXBL-UHFFFAOYSA-N
XLogP5.51
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.93
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)pentanamide
CID 5095743
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-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 810447
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-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)butanamide
CID 42763794
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 42771336
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 3560404
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5027042
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide
CID 3914084

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide?
The IUPAC name of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide (CID 42764473) is N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide.
What is the SMILES notation for N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide?
The canonical SMILES for N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide is CCCCC(=O)N(Cc1cccn1Cc1cccc(Cl)c1)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide?
The InChIKey is PWWGAUZNVSJXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O/c1-4-6-12-21(25)24(17(3)5-2)16-20-11-8-13-23(20)15-18-9-7-10-19(22)14-18/h7-11,13-14,17H,4-6,12,15-16H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide?
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide has a molecular weight of 360.93 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide is sourced from PubChem (CID 42764473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).