N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide

C31H40ClN3O3 — CID 3884605

IUPACN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
SMILESCCC(C(=O)N(CCOC)CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)c1ccccc1
InChIInChI=1S/C31H40ClN3O3/c1-5-28(25-12-7-6-8-13-25)31(37)34(18-19-38-4)23-30(36)35(20-24(2)3)22-27-15-11-17-33(27)21-26-14-9-10-16-29(26)32/h6-17,24,28H,5,18-23H2,1-4H3
InChIKeyHHRRWJYTKVSVLQ-UHFFFAOYSA-N
MW538.13 g/mol
LogP5.84
Rot. Bonds14

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide (PubChem CID 3884605) has the molecular formula C31H40ClN3O3 and a molecular weight of 538.13 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
PubChem CID3884605
Molecular FormulaC31H40ClN3O3
Molecular Weight538.13 g/mol
Exact Mass537.28
IUPAC NameN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
SMILESCCC(C(=O)N(CCOC)CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)c1ccccc1
InChIInChI=1S/C31H40ClN3O3/c1-5-28(25-12-7-6-8-13-25)31(37)34(18-19-38-4)23-30(36)35(20-24(2)3)22-27-15-11-17-33(27)21-26-14-9-10-16-29(26)32/h6-17,24,28H,5,18-23H2,1-4H3
InChIKeyHHRRWJYTKVSVLQ-UHFFFAOYSA-N
XLogP5.84
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.13
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide
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2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
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N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide
CID 4599345
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[dimethylcarbamoyl(ethyl)amino]-N-(2-methylpropyl)acetamide
CID 3613982
2-[acetyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4691678
2-[acetyl(2-methylpropyl)amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 4306873
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide
CID 3278411
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 4612906
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)propanamide
CID 5029187
2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4020577
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
CID 3684335

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide (CID 3884605) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide.
What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide is CCC(C(=O)N(CCOC)CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C)c1ccccc1.
What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
The InChIKey is HHRRWJYTKVSVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN3O3/c1-5-28(25-12-7-6-8-13-25)31(37)34(18-19-38-4)23-30(36)35(20-24(2)3)22-27-15-11-17-33(27)21-26-14-9-10-16-29(26)32/h6-17,24,28H,5,18-23H2,1-4H3.
What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide has a molecular weight of 538.13 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide is sourced from PubChem (CID 3884605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).