N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide

C32H43N3O3 — CID 3684335

IUPACN-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCOC)C(=O)C(CC)c1ccccc1
InChIInChI=1S/C32H43N3O3/c1-5-7-18-34(24-29-17-12-19-33(29)23-27-14-11-13-26(3)22-27)31(36)25-35(20-21-38-4)32(37)30(6-2)28-15-9-8-10-16-28/h8-17,19,22,30H,5-7,18,20-21,23-25H2,1-4H3
InChIKeyAFHWECGSFGJMRB-UHFFFAOYSA-N
MW517.71 g/mol
LogP5.64
Rot. Bonds15

About N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide (PubChem CID 3684335) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
PubChem CID3684335
Molecular FormulaC32H43N3O3
Molecular Weight517.71 g/mol
Exact Mass517.33
IUPAC NameN-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCOC)C(=O)C(CC)c1ccccc1
InChIInChI=1S/C32H43N3O3/c1-5-7-18-34(24-29-17-12-19-33(29)23-27-14-11-13-26(3)22-27)31(36)25-35(20-21-38-4)32(37)30(6-2)28-15-9-8-10-16-28/h8-17,19,22,30H,5-7,18,20-21,23-25H2,1-4H3
InChIKeyAFHWECGSFGJMRB-UHFFFAOYSA-N
XLogP5.64
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide
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CID 7260978
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
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CID 3665471
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide
CID 3309617
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 3634694
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3927256
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4040673
N-[(1-benzylpyrrol-2-yl)methyl]-2-phenyl-N-propylbutanamide
CID 4545612
N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 42762987
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 42664513
(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
The IUPAC name of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide (CID 3684335) is N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide.
What is the SMILES notation for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
The canonical SMILES for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide is CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCOC)C(=O)C(CC)c1ccccc1.
What is the InChIKey of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
The InChIKey is AFHWECGSFGJMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-5-7-18-34(24-29-17-12-19-33(29)23-27-14-11-13-26(3)22-27)31(36)25-35(20-21-38-4)32(37)30(6-2)28-15-9-8-10-16-28/h8-17,19,22,30H,5-7,18,20-21,23-25H2,1-4H3.
What are the key properties of N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide?
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide has a molecular weight of 517.71 g/mol, XLogP of 5.64, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide is sourced from PubChem (CID 3684335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).