N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide

C28H43N3O3 — CID 4528927

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
SMILESCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C
InChIInChI=1S/C28H43N3O3/c1-5-6-7-11-17-27(32)30(19-13-20-34-4)23-28(33)31(24(2)3)22-26-16-12-18-29(26)21-25-14-9-8-10-15-25/h8-10,12,14-16,18,24H,5-7,11,13,17,19-23H2,1-4H3
InChIKeyCGADJRODZQQBKT-UHFFFAOYSA-N
MW469.67 g/mol
LogP5.11
Rot. Bonds16

About N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide (PubChem CID 4528927) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
PubChem CID4528927
Molecular FormulaC28H43N3O3
Molecular Weight469.67 g/mol
Exact Mass469.33
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
SMILESCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C
InChIInChI=1S/C28H43N3O3/c1-5-6-7-11-17-27(32)30(19-13-20-34-4)23-28(33)31(24(2)3)22-26-16-12-18-29(26)21-25-14-9-8-10-15-25/h8-10,12,14-16,18,24H,5-7,11,13,17,19-23H2,1-4H3
InChIKeyCGADJRODZQQBKT-UHFFFAOYSA-N
XLogP5.11
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.11
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

methyl 5-[[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-(2-methoxyethyl)amino]-5-oxopentanoate
CID 3454447
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 4554119
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
CID 3979769
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-(2-methoxyethyl)-2-methylpropanamide
CID 3269455
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 3560404
N-[(1-benzylpyrrol-2-yl)methyl]-2-[dimethylcarbamoyl(2-methoxyethyl)amino]-N-propan-2-ylacetamide
CID 3920695
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3975085
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851
2-[acetyl(propyl)amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-propan-2-ylacetamide
CID 4559208
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide
CID 42771285
N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]octanamide
CID 42767683

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide (CID 4528927) is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide is CCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide?
The InChIKey is CGADJRODZQQBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-5-6-7-11-17-27(32)30(19-13-20-34-4)23-28(33)31(24(2)3)22-26-16-12-18-29(26)21-25-14-9-8-10-15-25/h8-10,12,14-16,18,24H,5-7,11,13,17,19-23H2,1-4H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide has a molecular weight of 469.67 g/mol, XLogP of 5.11, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide is sourced from PubChem (CID 4528927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).