4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride

C22H27ClN4O — CID 22241130

IUPAC4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)N(C)CC)c(C)c2)c1
InChIInChI=1S/C22H26N4O.ClH/c1-5-25(3)22(27)20-12-11-17(14-16(20)2)8-7-13-26(4)19-10-6-9-18(15-19)21(23)24;/h6,9-12,14-15H,5,13H2,1-4H3,(H3,23,24);1H
InChIKeyQCUYYUJFEIVRHN-UHFFFAOYSA-N
MW398.94 g/mol
LogP3.28
Rot. Bonds5

About 4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride

4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride (PubChem CID 22241130) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride
PubChem CID22241130
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)N(C)CC)c(C)c2)c1
InChIInChI=1S/C22H26N4O.ClH/c1-5-25(3)22(27)20-12-11-17(14-16(20)2)8-7-13-26(4)19-10-6-9-18(15-19)21(23)24;/h6,9-12,14-15H,5,13H2,1-4H3,(H3,23,24);1H
InChIKeyQCUYYUJFEIVRHN-UHFFFAOYSA-N
XLogP3.28
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 53.28
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride
CID 22241137
2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride
CID 22241100
3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride
CID 22241140
3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide
CID 22241063
methyl 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoate;hydrochloride
CID 22241135
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-[(3,5-dimethylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62971701
3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide
CID 142834641
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
3-[methyl(nonyl)amino]benzenecarboximidamide
CID 63525360

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride?
The IUPAC name of 4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride (CID 22241130) is 4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride?
The canonical SMILES for 4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(N(C)CC#Cc2ccc(C(=O)N(C)CC)c(C)c2)c1.
What is the InChIKey of 4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride?
The InChIKey is QCUYYUJFEIVRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.ClH/c1-5-25(3)22(27)20-12-11-17(14-16(20)2)8-7-13-26(4)19-10-6-9-18(15-19)21(23)24;/h6,9-12,14-15H,5,13H2,1-4H3,(H3,23,24);1H.
What are the key properties of 4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride?
4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-ethyl-N,2-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 22241130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).