N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

C13H16Cl2N4O — CID 54174342

IUPACN-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NC(=O)C1CCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N4O/c14-9-4-3-8(6-10(9)15)7-19-5-1-2-11(19)12(20)18-13(16)17/h3-4,6,11H,1-2,5,7H2,(H4,16,17,18,20)
InChIKeyOXEUUNBDJNQABY-UHFFFAOYSA-N
MW315.20 g/mol
LogP1.76
Rot. Bonds3

About N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 54174342) has the molecular formula C13H16Cl2N4O and a molecular weight of 315.20 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID54174342
Molecular FormulaC13H16Cl2N4O
Molecular Weight315.20 g/mol
Exact Mass314.07
IUPAC NameN-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NC(=O)C1CCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N4O/c14-9-4-3-8(6-10(9)15)7-19-5-1-2-11(19)12(20)18-13(16)17/h3-4,6,11H,1-2,5,7H2,(H4,16,17,18,20)
InChIKeyOXEUUNBDJNQABY-UHFFFAOYSA-N
XLogP1.76
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.76
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

(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 43349867
1-[(4-chloro-3-fluorophenyl)methyl]piperidine-2-carboxamide
CID 75514745
1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
CID 43212133
N-(diaminomethylidene)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 54108102
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
1-[(3-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 102978042
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036441
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 62890575

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 54174342) is N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is NC(N)=NC(=O)C1CCCN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is OXEUUNBDJNQABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O/c14-9-4-3-8(6-10(9)15)7-19-5-1-2-11(19)12(20)18-13(16)17/h3-4,6,11H,1-2,5,7H2,(H4,16,17,18,20).
What are the key properties of N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 315.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54174342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).