N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide

C27H39N3O3 — CID 4241129

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
SMILESCCC(=O)N(CCCOC)CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H39N3O3/c1-3-26(31)29(18-11-19-33-2)22-27(32)30(24-14-8-5-9-15-24)21-25-16-10-17-28(25)20-23-12-6-4-7-13-23/h4,6-7,10,12-13,16-17,24H,3,5,8-9,11,14-15,18-22H2,1-2H3
InChIKeyOJGGBTPEURCFMP-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.47
Rot. Bonds12

About N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide (PubChem CID 4241129) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
PubChem CID4241129
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide
SMILESCCC(=O)N(CCCOC)CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H39N3O3/c1-3-26(31)29(18-11-19-33-2)22-27(32)30(24-14-8-5-9-15-24)21-25-16-10-17-28(25)20-23-12-6-4-7-13-23/h4,6-7,10,12-13,16-17,24H,3,5,8-9,11,14-15,18-22H2,1-2H3
InChIKeyOJGGBTPEURCFMP-UHFFFAOYSA-N
XLogP4.47
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.47
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-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)heptanamide
CID 3979769
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 3362836
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-butylcyclopropanecarboxamide
CID 3929682
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
CID 4667060
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4044130
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4619179
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide
CID 5132299
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-pentylbenzamide
CID 3961367
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclohexyl-2-(3-methoxypropylamino)acetamide
CID 42770742
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide
CID 4673960
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 3941732
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 4554119

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide (CID 4241129) is N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide is CCC(=O)N(CCCOC)CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide?
The InChIKey is OJGGBTPEURCFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-3-26(31)29(18-11-19-33-2)22-27(32)30(24-14-8-5-9-15-24)21-25-16-10-17-28(25)20-23-12-6-4-7-13-23/h4,6-7,10,12-13,16-17,24H,3,5,8-9,11,14-15,18-22H2,1-2H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide has a molecular weight of 453.63 g/mol, XLogP of 4.47, 12 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-cyclohexylamino]-2-oxoethyl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 4241129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).