3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride

C23H25ClN4O — CID 22241128

IUPAC3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)N3CC=CC3)c(C)c2)c1
InChIInChI=1S/C23H24N4O.ClH/c1-17-15-18(10-11-21(17)23(28)27-13-3-4-14-27)7-6-12-26(2)20-9-5-8-19(16-20)22(24)25;/h3-5,8-11,15-16H,12-14H2,1-2H3,(H3,24,25);1H
InChIKeyBADMEOGADZYKKP-UHFFFAOYSA-N
MW408.93 g/mol
LogP3.20
Rot. Bonds4

About 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride

3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride (PubChem CID 22241128) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride
PubChem CID22241128
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)N3CC=CC3)c(C)c2)c1
InChIInChI=1S/C23H24N4O.ClH/c1-17-15-18(10-11-21(17)23(28)27-13-3-4-14-27)7-6-12-26(2)20-9-5-8-19(16-20)22(24)25;/h3-5,8-11,15-16H,12-14H2,1-2H3,(H3,24,25);1H
InChIKeyBADMEOGADZYKKP-UHFFFAOYSA-N
XLogP3.20
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride
CID 22241130
2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride
CID 22241100
N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide
CID 22241125
3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide
CID 22241063
3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride
CID 22241140
methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride
CID 22241135
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
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile
CID 22241133
N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride
CID 22600481
3-[(3,5-dimethylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62971701

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride?
The IUPAC name of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride (CID 22241128) is 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)N3CC=CC3)c(C)c2)c1.
What is the InChIKey of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride?
The InChIKey is BADMEOGADZYKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.ClH/c1-17-15-18(10-11-21(17)23(28)27-13-3-4-14-27)7-6-12-26(2)20-9-5-8-19(16-20)22(24)25;/h3-5,8-11,15-16H,12-14H2,1-2H3,(H3,24,25);1H.
What are the key properties of 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride?
3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 22241128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).