N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide

C14H18ClN5O2 — CID 146033506

IUPACN-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide
SMILESNC(N)=NC(=O)c1cc(Cl)ccc1NC(=O)C1CCCCN1
InChIInChI=1S/C14H18ClN5O2/c15-8-4-5-10(9(7-8)12(21)20-14(16)17)19-13(22)11-3-1-2-6-18-11/h4-5,7,11,18H,1-3,6H2,(H,19,22)(H4,16,17,20,21)
InChIKeyPNJIOHUXTROMAU-UHFFFAOYSA-N
MW323.78 g/mol
LogP0.83
Rot. Bonds3

About N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide

N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide (PubChem CID 146033506) has the molecular formula C14H18ClN5O2 and a molecular weight of 323.78 g/mol. Its IUPAC name is N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide
PubChem CID146033506
Molecular FormulaC14H18ClN5O2
Molecular Weight323.78 g/mol
Exact Mass323.11
IUPAC NameN-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide
SMILESNC(N)=NC(=O)c1cc(Cl)ccc1NC(=O)C1CCCCN1
InChIInChI=1S/C14H18ClN5O2/c15-8-4-5-10(9(7-8)12(21)20-14(16)17)19-13(22)11-3-1-2-6-18-11/h4-5,7,11,18H,1-3,6H2,(H,19,22)(H4,16,17,20,21)
InChIKeyPNJIOHUXTROMAU-UHFFFAOYSA-N
XLogP0.83
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid
CID 61157828
(2R)-N-(2-bromo-4-chlorophenyl)piperidine-2-carboxamide
CID 104914354
methyl 5-chloro-2-[[(2R)-pyrrolidine-2-carbonyl]amino]benzoate
CID 66680324
N-(5-chloro-2-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119264186
N-(5-carbamoyl-2-chlorophenyl)piperidine-2-carboxamide
CID 43701566
N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide
CID 64563599
(2S)-N-(2-chloro-5-methylphenyl)piperidine-2-carboxamide
CID 103808460
N-(5-carbamoyl-2-chlorophenyl)azepane-2-carboxamide
CID 64563989
(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
(2S)-N-(4-carbamoyl-3-chlorophenyl)piperidine-2-carboxamide
CID 103808831
(2R)-N-(3-carbamoyl-4-fluorophenyl)piperidine-2-carboxamide
CID 103808664

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide?
The IUPAC name of N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide (CID 146033506) is N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide is NC(N)=NC(=O)c1cc(Cl)ccc1NC(=O)C1CCCCN1.
What is the InChIKey of N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide?
The InChIKey is PNJIOHUXTROMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O2/c15-8-4-5-10(9(7-8)12(21)20-14(16)17)19-13(22)11-3-1-2-6-18-11/h4-5,7,11,18H,1-3,6H2,(H,19,22)(H4,16,17,20,21).
What are the key properties of N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide?
N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide has a molecular weight of 323.78 g/mol, XLogP of 0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 146033506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).