N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide

C12H16N4O — CID 54358653

IUPACN-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide
SMILESNC(N)=NC(=O)C1CCCN1c1ccccc1
InChIInChI=1S/C12H16N4O/c13-12(14)15-11(17)10-7-4-8-16(10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H4,13,14,15,17)
InChIKeyUKXMBZNLRMZAKJ-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.46
Rot. Bonds2

About N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide

N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide (PubChem CID 54358653) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide
PubChem CID54358653
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide
SMILESNC(N)=NC(=O)C1CCCN1c1ccccc1
InChIInChI=1S/C12H16N4O/c13-12(14)15-11(17)10-7-4-8-16(10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H4,13,14,15,17)
InChIKeyUKXMBZNLRMZAKJ-UHFFFAOYSA-N
XLogP0.46
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 146030168
cyclopropyl-[(2R)-1-phenylpyrrolidin-2-yl]methanone
CID 173145770
2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid
CID 174437161
1-[4-(2-phenylethynyl)phenyl]pyrrolidine-2-carboxamide
CID 142766812
3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one
CID 132966507
(2S)-1-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 28822622
ethyl 4-(1-phenylpyrrolidine-2-carbonyl)piperazine-1-carboxylate
CID 15158260
[(2S)-1-phenylpyrrolidine-2-carbonyl] sulfite
CID 91386737
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
N-(oxolan-3-yloxy)-1-phenylpyrrolidine-2-carboxamide
CID 154863408
(2S)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 70876168
1-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 15157503

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide (CID 54358653) is N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide is NC(N)=NC(=O)C1CCCN1c1ccccc1.
What is the InChIKey of N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide?
The InChIKey is UKXMBZNLRMZAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c13-12(14)15-11(17)10-7-4-8-16(10)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H4,13,14,15,17).
What are the key properties of N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide?
N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide has a molecular weight of 232.29 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 54358653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).