(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine

C22H25ClN6 — CID 166878514

IUPAC(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
SMILESC/C(N)=C1\c2ccc(-c3cnn(C)c3)cc2C(Nc2ccc(Cl)cc2)CCN1N
InChIInChI=1S/C22H25ClN6/c1-14(24)22-19-8-3-15(16-12-26-28(2)13-16)11-20(19)21(9-10-29(22)25)27-18-6-4-17(23)5-7-18/h3-8,11-13,21,27H,9-10,24-25H2,1-2H3/b22-14-
InChIKeyIQVFCJPVDJVLFY-HMAPJEAMSA-N
MW408.94 g/mol
LogP4.12
Rot. Bonds3

About (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine

(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine (PubChem CID 166878514) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine.

Molecular Properties

Compound Name(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
PubChem CID166878514
Molecular FormulaC22H25ClN6
Molecular Weight408.94 g/mol
Exact Mass408.18
IUPAC Name(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
SMILESC/C(N)=C1\c2ccc(-c3cnn(C)c3)cc2C(Nc2ccc(Cl)cc2)CCN1N
InChIInChI=1S/C22H25ClN6/c1-14(24)22-19-8-3-15(16-12-26-28(2)13-16)11-20(19)21(9-10-29(22)25)27-18-6-4-17(23)5-7-18/h3-8,11-13,21,27H,9-10,24-25H2,1-2H3/b22-14-
InChIKeyIQVFCJPVDJVLFY-HMAPJEAMSA-N
XLogP4.12
TPSA85.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The IUPAC name of (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine (CID 166878514) is (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine.
What is the SMILES notation for (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The canonical SMILES for (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine is C/C(N)=C1\c2ccc(-c3cnn(C)c3)cc2C(Nc2ccc(Cl)cc2)CCN1N.
What is the InChIKey of (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The InChIKey is IQVFCJPVDJVLFY-HMAPJEAMSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-14(24)22-19-8-3-15(16-12-26-28(2)13-16)11-20(19)21(9-10-29(22)25)27-18-6-4-17(23)5-7-18/h3-8,11-13,21,27H,9-10,24-25H2,1-2H3/b22-14-.
What are the key properties of (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine has a molecular weight of 408.94 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine is sourced from PubChem (CID 166878514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).