N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide

C30H39N3O3 — CID 3927256

IUPACN-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCC)C(=O)COc1ccccc1
InChIInChI=1S/C30H39N3O3/c1-4-6-18-33(22-27-14-11-19-31(27)21-26-13-10-12-25(3)20-26)29(34)23-32(17-5-2)30(35)24-36-28-15-8-7-9-16-28/h7-16,19-20H,4-6,17-18,21-24H2,1-3H3
InChIKeyPVPVNQVLGLEAGA-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.29
Rot. Bonds14

About N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide

N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide (PubChem CID 3927256) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide.

Molecular Properties

Compound NameN-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
PubChem CID3927256
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC NameN-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
SMILESCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCC)C(=O)COc1ccccc1
InChIInChI=1S/C30H39N3O3/c1-4-6-18-33(22-27-14-11-19-31(27)21-26-13-10-12-25(3)20-26)29(34)23-32(17-5-2)30(35)24-36-28-15-8-7-9-16-28/h7-16,19-20H,4-6,17-18,21-24H2,1-3H3
InChIKeyPVPVNQVLGLEAGA-UHFFFAOYSA-N
XLogP5.29
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3366823
N-tert-butyl-2-[2-methoxyethyl-(2-phenoxyacetyl)amino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3993071
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5219910
N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3527411
N-benzyl-2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3638682
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-(2-methylpropylamino)acetamide
CID 42768566
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 4649920
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide
CID 3392839
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
CID 3684335
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4040673
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide
CID 3688758
N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3944399

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide?
The IUPAC name of N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide (CID 3927256) is N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide.
What is the SMILES notation for N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide?
The canonical SMILES for N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide is CCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)CN(CCC)C(=O)COc1ccccc1.
What is the InChIKey of N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide?
The InChIKey is PVPVNQVLGLEAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-4-6-18-33(22-27-14-11-19-31(27)21-26-13-10-12-25(3)20-26)29(34)23-32(17-5-2)30(35)24-36-28-15-8-7-9-16-28/h7-16,19-20H,4-6,17-18,21-24H2,1-3H3.
What are the key properties of N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide?
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide has a molecular weight of 489.66 g/mol, XLogP of 5.29, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide is sourced from PubChem (CID 3927256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).