N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C27H33N3O3 — CID 42767406

IUPACN-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)COc1ccccc1
InChIInChI=1S/C27H33N3O3/c1-22(2)17-29(27(32)21-33-25-14-8-5-9-15-25)20-26(31)30(18-23-11-6-4-7-12-23)19-24-13-10-16-28(24)3/h4-16,22H,17-21H2,1-3H3
InChIKeyLYVCRLJWCXDHLI-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.12
Rot. Bonds11

About N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 42767406) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID42767406
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)COc1ccccc1
InChIInChI=1S/C27H33N3O3/c1-22(2)17-29(27(32)21-33-25-14-8-5-9-15-25)20-26(31)30(18-23-11-6-4-7-12-23)19-24-13-10-16-28(24)3/h4-16,22H,17-21H2,1-3H3
InChIKeyLYVCRLJWCXDHLI-UHFFFAOYSA-N
XLogP4.12
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3642493
2-[acetyl(2-methylpropyl)amino]-N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3672152
N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide
CID 4292187
N-(2-methylpropyl)-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 42767748
2-[[2-(4-chlorophenoxy)acetyl]-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4244155
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 42767413
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 3309616
N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4161219
N-benzyl-2-(butan-2-ylamino)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767327
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide
CID 42767381
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]propanamide
CID 7296721
2,2-dimethyl-N-(2-methylpropyl)-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 3337711

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 42767406) is N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)COc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is LYVCRLJWCXDHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-22(2)17-29(27(32)21-33-25-14-8-5-9-15-25)20-26(31)30(18-23-11-6-4-7-12-23)19-24-13-10-16-28(24)3/h4-16,22H,17-21H2,1-3H3.
What are the key properties of N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 447.58 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-methylpropyl-(2-phenoxyacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 42767406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).