N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride

C17H21ClN4O — CID 71525143

IUPACN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(CCc2ccc(N=C(N)N)cc2)cc1.Cl
InChIInChI=1S/C17H20N4O.ClH/c1-12(22)20-15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)21-17(18)19;/h4-11H,2-3H2,1H3,(H,20,22)(H4,18,19,21);1H
InChIKeyGXVPFDFEEFSJCY-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.76
Rot. Bonds5

About N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride

N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride (PubChem CID 71525143) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride
PubChem CID71525143
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC NameN-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(CCc2ccc(N=C(N)N)cc2)cc1.Cl
InChIInChI=1S/C17H20N4O.ClH/c1-12(22)20-15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)21-17(18)19;/h4-11H,2-3H2,1H3,(H,20,22)(H4,18,19,21);1H
InChIKeyGXVPFDFEEFSJCY-UHFFFAOYSA-N
XLogP2.76
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.76
H-Bond Donors ≤ 53
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-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride (CID 71525143) is N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(CCc2ccc(N=C(N)N)cc2)cc1.Cl.
What is the InChIKey of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride?
The InChIKey is GXVPFDFEEFSJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O.ClH/c1-12(22)20-15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)21-17(18)19;/h4-11H,2-3H2,1H3,(H,20,22)(H4,18,19,21);1H.
What are the key properties of N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride?
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride has a molecular weight of 332.84 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 71525143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).