N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide

C25H37N3O3 — CID 42767381

IUPACN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)CC(C)C
InChIInChI=1S/C25H37N3O3/c1-5-31-16-10-15-27(24(29)17-21(2)3)20-25(30)28(18-22-11-7-6-8-12-22)19-23-13-9-14-26(23)4/h6-9,11-14,21H,5,10,15-20H2,1-4H3
InChIKeyRCDWPXHVKHWAHX-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.86
Rot. Bonds13

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide (PubChem CID 42767381) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide
PubChem CID42767381
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)CC(C)C
InChIInChI=1S/C25H37N3O3/c1-5-31-16-10-15-27(24(29)17-21(2)3)20-25(30)28(18-22-11-7-6-8-12-22)19-23-13-9-14-26(23)4/h6-9,11-14,21H,5,10,15-20H2,1-4H3
InChIKeyRCDWPXHVKHWAHX-UHFFFAOYSA-N
XLogP3.86
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42767382
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 5135866
(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide
CID 7348081
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide
CID 4567287
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 3991241
2-[acetyl(2-methylpropyl)amino]-N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3672152
N-benzyl-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3642493
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 3903306
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 3533189
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide
CID 3937848
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 3395331
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3919355

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide?
The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide (CID 42767381) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide.
What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide?
The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)CC(C)C.
What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide?
The InChIKey is RCDWPXHVKHWAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-5-31-16-10-15-27(24(29)17-21(2)3)20-25(30)28(18-22-11-7-6-8-12-22)19-23-13-9-14-26(23)4/h6-9,11-14,21H,5,10,15-20H2,1-4H3.
What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide?
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide has a molecular weight of 427.59 g/mol, XLogP of 3.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide is sourced from PubChem (CID 42767381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).