3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide

C29H30N4O — CID 22241063

IUPAC3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(CC#Cc2ccc(C(=O)N3CCCC3)c(C)c2)Cc2ccccc2)c1
InChIInChI=1S/C29H30N4O/c1-22-19-23(14-15-27(22)29(34)32-16-5-6-17-32)11-8-18-33(21-24-9-3-2-4-10-24)26-13-7-12-25(20-26)28(30)31/h2-4,7,9-10,12-15,19-20H,5-6,16-18,21H2,1H3,(H3,30,31)
InChIKeyLIZBMRIIIFSOTR-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.57
Rot. Bonds6

About 3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide

3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide (PubChem CID 22241063) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide
PubChem CID22241063
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(CC#Cc2ccc(C(=O)N3CCCC3)c(C)c2)Cc2ccccc2)c1
InChIInChI=1S/C29H30N4O/c1-22-19-23(14-15-27(22)29(34)32-16-5-6-17-32)11-8-18-33(21-24-9-3-2-4-10-24)26-13-7-12-25(20-26)28(30)31/h2-4,7,9-10,12-15,19-20H,5-6,16-18,21H2,1H3,(H3,30,31)
InChIKeyLIZBMRIIIFSOTR-UHFFFAOYSA-N
XLogP4.57
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.57
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-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
2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride
CID 22241100
3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl-methylamino]benzenecarboximidamide;hydrochloride
CID 22241128
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-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
N-but-3-enyl-4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-2-methylbenzamide
CID 22241125
4-amino-2-(3-carbamimidoylphenyl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]-4-oxobutanoic acid
CID 173259033
ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride
CID 22241137
ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate
CID 18404824
ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate
CID 22241051

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide?
The IUPAC name of 3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide (CID 22241063) is 3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide.
What is the SMILES notation for 3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide?
The canonical SMILES for 3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(CC#Cc2ccc(C(=O)N3CCCC3)c(C)c2)Cc2ccccc2)c1.
What is the InChIKey of 3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide?
The InChIKey is LIZBMRIIIFSOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-22-19-23(14-15-27(22)29(34)32-16-5-6-17-32)11-8-18-33(21-24-9-3-2-4-10-24)26-13-7-12-25(20-26)28(30)31/h2-4,7,9-10,12-15,19-20H,5-6,16-18,21H2,1H3,(H3,30,31).
What are the key properties of 3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide?
3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide has a molecular weight of 450.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide is sourced from PubChem (CID 22241063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).