N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide

C26H39N3O2 — CID 4238453

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C26H39N3O2/c1-7-15-28(24(30)17-26(4,5)6)20-25(31)29(21(2)3)19-23-14-11-16-27(23)18-22-12-9-8-10-13-22/h8-14,16,21H,7,15,17-20H2,1-6H3
InChIKeyWSLHIUMDIXWMDO-UHFFFAOYSA-N
MW425.62 g/mol
LogP4.95
Rot. Bonds10

About N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide (PubChem CID 4238453) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
PubChem CID4238453
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C26H39N3O2/c1-7-15-28(24(30)17-26(4,5)6)20-25(31)29(21(2)3)19-23-14-11-16-27(23)18-22-12-9-8-10-13-22/h8-14,16,21H,7,15,17-20H2,1-6H3
InChIKeyWSLHIUMDIXWMDO-UHFFFAOYSA-N
XLogP4.95
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(propyl)amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-propan-2-ylacetamide
CID 4559208
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide
CID 42763070
(E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide
CID 42776782
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 5025115
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
CID 4528927
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 5037197
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylbutanamide
CID 42764431
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 3269455
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3975085
N-[(1-benzylpyrrol-2-yl)methyl]-2-[dimethylcarbamoyl(2-methoxyethyl)amino]-N-propan-2-ylacetamide
CID 3920695
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-propan-2-ylacetamide
CID 810212
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-ethylthiophene-2-carboxamide
CID 42776771

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide (CID 4238453) is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide is CCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)CC(C)(C)C.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide?
The InChIKey is WSLHIUMDIXWMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-7-15-28(24(30)17-26(4,5)6)20-25(31)29(21(2)3)19-23-14-11-16-27(23)18-22-12-9-8-10-13-22/h8-14,16,21H,7,15,17-20H2,1-6H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide has a molecular weight of 425.62 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide is sourced from PubChem (CID 4238453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).