3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide

C21H22N4O — CID 22241150

IUPAC3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(NCC#Cc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C21H22N4O/c22-20(23)18-6-3-7-19(15-18)24-12-4-5-16-8-10-17(11-9-16)21(26)25-13-1-2-14-25/h3,6-11,15,24H,1-2,12-14H2,(H3,22,23)
InChIKeyAWEHPHINQCLSGA-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.67
Rot. Bonds4

About 3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide

3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide (PubChem CID 22241150) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
PubChem CID22241150
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(NCC#Cc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C21H22N4O/c22-20(23)18-6-3-7-19(15-18)24-12-4-5-16-8-10-17(11-9-16)21(26)25-13-1-2-14-25/h3,6-11,15,24H,1-2,12-14H2,(H3,22,23)
InChIKeyAWEHPHINQCLSGA-UHFFFAOYSA-N
XLogP2.67
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
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

4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
ethyl (E)-3-[5-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enoate
CID 18404824
3-[3-[4-[(1-acetylcyclopentyl)-methylamino]-3-methylphenyl]prop-2-ynylamino]benzenecarboximidamide
CID 142834641
tert-butyl N-[4-[3-[4-(azetidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173270595
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
2-[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]acetic acid;hydrochloride
CID 22241100
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
3-[benzyl-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]amino]benzenecarboximidamide
CID 22241063
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
CID 18405071
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
3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide
CID 10201947

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The IUPAC name of 3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide (CID 22241150) is 3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The canonical SMILES for 3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(NCC#Cc2ccc(C(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The InChIKey is AWEHPHINQCLSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c22-20(23)18-6-3-7-19(15-18)24-12-4-5-16-8-10-17(11-9-16)21(26)25-13-1-2-14-25/h3,6-11,15,24H,1-2,12-14H2,(H3,22,23).
What are the key properties of 3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide has a molecular weight of 346.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide is sourced from PubChem (CID 22241150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).