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

C21H27ClN2O — CID 7347853

IUPACN-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
SMILESCC[C@H](C)N(Cc1cccn1Cc1ccccc1Cl)C(=O)C1CCC1
InChIInChI=1S/C21H27ClN2O/c1-3-16(2)24(21(25)17-9-6-10-17)15-19-11-7-13-23(19)14-18-8-4-5-12-20(18)22/h4-5,7-8,11-13,16-17H,3,6,9-10,14-15H2,1-2H3/t16-/m0/s1
InChIKeyFQQYJHKBTBFOHW-INIZCTEOSA-N
MW358.91 g/mol
LogP5.12
Rot. Bonds7

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

N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 7347853) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
PubChem CID7347853
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC NameN-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
SMILESCC[C@H](C)N(Cc1cccn1Cc1ccccc1Cl)C(=O)C1CCC1
InChIInChI=1S/C21H27ClN2O/c1-3-16(2)24(21(25)17-9-6-10-17)15-19-11-7-13-23(19)14-18-8-4-5-12-20(18)22/h4-5,7-8,11-13,16-17H,3,6,9-10,14-15H2,1-2H3/t16-/m0/s1
InChIKeyFQQYJHKBTBFOHW-INIZCTEOSA-N
XLogP5.12
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
CID 1198569
(2S)-N-[(2R)-butan-2-yl]-2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 7330620
1-[(2R)-butan-2-yl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-ethylurea
CID 7360584
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylcyclopentanecarboxamide
CID 3987883
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide
CID 3970060
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide
CID 42664024
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopropanecarboxamide
CID 42764244
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 810447
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3523130
N-[(2R)-butan-2-yl]-3-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7259451
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylpropanamide
CID 3980589

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide (CID 7347853) is N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide is CC[C@H](C)N(Cc1cccn1Cc1ccccc1Cl)C(=O)C1CCC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is FQQYJHKBTBFOHW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-3-16(2)24(21(25)17-9-6-10-17)15-19-11-7-13-23(19)14-18-8-4-5-12-20(18)22/h4-5,7-8,11-13,16-17H,3,6,9-10,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide?
N-[(2S)-butan-2-yl]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 358.91 g/mol, XLogP of 5.12, 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-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 7347853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).