N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide

C19H19ClFN3O — CID 123346175

IUPACN-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide
SMILESNCc1cc(-c2cc(F)ccc2Cl)ccc1C/C(N)=N/C(=O)C1CC1
InChIInChI=1S/C19H19ClFN3O/c20-17-6-5-15(21)9-16(17)13-4-3-12(14(7-13)10-22)8-18(23)24-19(25)11-1-2-11/h3-7,9,11H,1-2,8,10,22H2,(H2,23,24,25)
InChIKeyZXUFHHFBFKDTHE-UHFFFAOYSA-N
MW359.83 g/mol
LogP3.44
Rot. Bonds5

About N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide

N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide (PubChem CID 123346175) has the molecular formula C19H19ClFN3O and a molecular weight of 359.83 g/mol. Its IUPAC name is N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide
PubChem CID123346175
Molecular FormulaC19H19ClFN3O
Molecular Weight359.83 g/mol
Exact Mass359.12
IUPAC NameN-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide
SMILESNCc1cc(-c2cc(F)ccc2Cl)ccc1C/C(N)=N/C(=O)C1CC1
InChIInChI=1S/C19H19ClFN3O/c20-17-6-5-15(21)9-16(17)13-4-3-12(14(7-13)10-22)8-18(23)24-19(25)11-1-2-11/h3-7,9,11H,1-2,8,10,22H2,(H2,23,24,25)
InChIKeyZXUFHHFBFKDTHE-UHFFFAOYSA-N
XLogP3.44
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide?
The IUPAC name of N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide (CID 123346175) is N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide?
The canonical SMILES for N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide is NCc1cc(-c2cc(F)ccc2Cl)ccc1C/C(N)=N/C(=O)C1CC1.
What is the InChIKey of N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide?
The InChIKey is ZXUFHHFBFKDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O/c20-17-6-5-15(21)9-16(17)13-4-3-12(14(7-13)10-22)8-18(23)24-19(25)11-1-2-11/h3-7,9,11H,1-2,8,10,22H2,(H2,23,24,25).
What are the key properties of N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide?
N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide has a molecular weight of 359.83 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-2-[2-(aminomethyl)-4-(2-chloro-5-fluorophenyl)phenyl]ethylidene]cyclopropanecarboxamide is sourced from PubChem (CID 123346175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).