2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide

C27H31ClN2O — CID 5112209

IUPAC2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
SMILESCc1ccccc1Cn1cccc1CN(C(=O)C(Cl)c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H31ClN2O/c1-21-11-8-9-14-23(21)19-29-18-10-17-25(29)20-30(24-15-6-3-7-16-24)27(31)26(28)22-12-4-2-5-13-22/h2,4-5,8-14,17-18,24,26H,3,6-7,15-16,19-20H2,1H3
InChIKeyWPLXWTZNGDDWMK-UHFFFAOYSA-N
MW435.01 g/mol
LogP6.49
Rot. Bonds7

About 2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide

2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide (PubChem CID 5112209) has the molecular formula C27H31ClN2O and a molecular weight of 435.01 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
PubChem CID5112209
Molecular FormulaC27H31ClN2O
Molecular Weight435.01 g/mol
Exact Mass434.21
IUPAC Name2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
SMILESCc1ccccc1Cn1cccc1CN(C(=O)C(Cl)c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H31ClN2O/c1-21-11-8-9-14-23(21)19-29-18-10-17-25(29)20-30(24-15-6-3-7-16-24)27(31)26(28)22-12-4-2-5-13-22/h2,4-5,8-14,17-18,24,26H,3,6-7,15-16,19-20H2,1H3
InChIKeyWPLXWTZNGDDWMK-UHFFFAOYSA-N
XLogP6.49
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 3646674
2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylpropanamide
CID 3980589
(2R)-N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-cyclopropylpropanamide
CID 810234
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide
CID 3975423
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-2-phenylbutanamide
CID 3534668
1-[cyclohexyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 42794844
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3951622
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(3,4-dimethylphenyl)urea
CID 4011360
1-[cyclopropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methylbutan-2-ol
CID 42794850
2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3965068

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide?
The IUPAC name of 2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide (CID 5112209) is 2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide is Cc1ccccc1Cn1cccc1CN(C(=O)C(Cl)c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide?
The InChIKey is WPLXWTZNGDDWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O/c1-21-11-8-9-14-23(21)19-29-18-10-17-25(29)20-30(24-15-6-3-7-16-24)27(31)26(28)22-12-4-2-5-13-22/h2,4-5,8-14,17-18,24,26H,3,6-7,15-16,19-20H2,1H3.
What are the key properties of 2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide?
2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide has a molecular weight of 435.01 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 5112209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).