N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide

C22H31N3O — CID 46328251

IUPACN-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide
SMILESCN(CCCNC(=O)C1(n2cccc2)CCCCC1)Cc1ccccc1
InChIInChI=1S/C22H31N3O/c1-24(19-20-11-4-2-5-12-20)16-10-15-23-21(26)22(13-6-3-7-14-22)25-17-8-9-18-25/h2,4-5,8-9,11-12,17-18H,3,6-7,10,13-16,19H2,1H3,(H,23,26)
InChIKeyQCTNHMDXKVAEIF-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.79
Rot. Bonds8

About N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide (PubChem CID 46328251) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide
PubChem CID46328251
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide
SMILESCN(CCCNC(=O)C1(n2cccc2)CCCCC1)Cc1ccccc1
InChIInChI=1S/C22H31N3O/c1-24(19-20-11-4-2-5-12-20)16-10-15-23-21(26)22(13-6-3-7-14-22)25-17-8-9-18-25/h2,4-5,8-9,11-12,17-18H,3,6-7,10,13-16,19H2,1H3,(H,23,26)
InChIKeyQCTNHMDXKVAEIF-UHFFFAOYSA-N
XLogP3.79
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[3-[benzyl(methyl)amino]propyl]-3-hydroxypiperidine-3-carboxamide
CID 166233367
N-[3-[benzyl(methyl)amino]propyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55452589
N-[(4-ethylphenyl)methyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide
CID 46328271
N-[3-[benzyl(methyl)amino]propyl]cyclopentanecarboxamide
CID 110461342
N-[3-[benzyl(methyl)amino]propyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107020537
2-amino-N-[3-[benzyl(methyl)amino]propyl]acetamide;dihydrochloride
CID 119835671
N-[3-[benzyl(methyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 62490939
1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea
CID 115573375
1-amino-N-[3-(N-methylanilino)propyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119831631
(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835665
2-[3-[benzyl(methyl)amino]propylamino]-N-ethylacetamide
CID 28577544
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-2-phenylpropanamide
CID 46532557

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide (CID 46328251) is N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide is CN(CCCNC(=O)C1(n2cccc2)CCCCC1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide?
The InChIKey is QCTNHMDXKVAEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-24(19-20-11-4-2-5-12-20)16-10-15-23-21(26)22(13-6-3-7-14-22)25-17-8-9-18-25/h2,4-5,8-9,11-12,17-18H,3,6-7,10,13-16,19H2,1H3,(H,23,26).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide has a molecular weight of 353.51 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-1-pyrrol-1-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 46328251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).