3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide

C25H30N4O — CID 142834641

IUPAC3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(NCC#Cc2ccc(N(C)C3(C(C)=O)CCCC3)c(C)c2)c1
InChIInChI=1S/C25H30N4O/c1-18-16-20(8-7-15-28-22-10-6-9-21(17-22)24(26)27)11-12-23(18)29(3)25(19(2)30)13-4-5-14-25/h6,9-12,16-17,28H,4-5,13-15H2,1-3H3,(H3,26,27)
InChIKeyZKCGJBQIPVSKJX-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.08
Rot. Bonds6

About 3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide

3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide (PubChem CID 142834641) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide
PubChem CID142834641
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(NCC#Cc2ccc(N(C)C3(C(C)=O)CCCC3)c(C)c2)c1
InChIInChI=1S/C25H30N4O/c1-18-16-20(8-7-15-28-22-10-6-9-21(17-22)24(26)27)11-12-23(18)29(3)25(19(2)30)13-4-5-14-25/h6,9-12,16-17,28H,4-5,13-15H2,1-3H3,(H3,26,27)
InChIKeyZKCGJBQIPVSKJX-UHFFFAOYSA-N
XLogP4.08
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride
CID 22241137
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride
CID 22241130
3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride
CID 22241128
N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide
CID 22241125
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
CID 18405071
3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
CID 18404957
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride
CID 22241100

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide (CID 142834641) is 3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(NCC#Cc2ccc(N(C)C3(C(C)=O)CCCC3)c(C)c2)c1.
What is the InChIKey of 3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide?
The InChIKey is ZKCGJBQIPVSKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-18-16-20(8-7-15-28-22-10-6-9-21(17-22)24(26)27)11-12-23(18)29(3)25(19(2)30)13-4-5-14-25/h6,9-12,16-17,28H,4-5,13-15H2,1-3H3,(H3,26,27).
What are the key properties of 3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide?
3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide has a molecular weight of 402.54 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide is sourced from PubChem (CID 142834641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).