(1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine

C22H33N7 — CID 166878292

IUPAC(1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
SMILESC/C(N)=C1\c2ccc(C3=CCNCC3)cc2C(NC2=CC(C)NN2C)CCN1N
InChIInChI=1S/C22H33N7/c1-14-12-21(28(3)27-14)26-20-8-11-29(24)22(15(2)23)18-5-4-17(13-19(18)20)16-6-9-25-10-7-16/h4-6,12-14,20,25-27H,7-11,23-24H2,1-3H3/b22-15-
InChIKeyNHBOLBGJWYHUDT-JCMHNJIXSA-N
MW395.56 g/mol
LogP1.60
Rot. Bonds3

About (1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine

(1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine (PubChem CID 166878292) has the molecular formula C22H33N7 and a molecular weight of 395.56 g/mol. Its IUPAC name is (1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine.

Molecular Properties

Compound Name(1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
PubChem CID166878292
Molecular FormulaC22H33N7
Molecular Weight395.56 g/mol
Exact Mass395.28
IUPAC Name(1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
SMILESC/C(N)=C1\c2ccc(C3=CCNCC3)cc2C(NC2=CC(C)NN2C)CCN1N
InChIInChI=1S/C22H33N7/c1-14-12-21(28(3)27-14)26-20-8-11-29(24)22(15(2)23)18-5-4-17(13-19(18)20)16-6-9-25-10-7-16/h4-6,12-14,20,25-27H,7-11,23-24H2,1-3H3/b22-15-
InChIKeyNHBOLBGJWYHUDT-JCMHNJIXSA-N
XLogP1.60
TPSA94.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The IUPAC name of (1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine (CID 166878292) is (1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine.
What is the SMILES notation for (1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The canonical SMILES for (1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine is C/C(N)=C1\c2ccc(C3=CCNCC3)cc2C(NC2=CC(C)NN2C)CCN1N.
What is the InChIKey of (1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
The InChIKey is NHBOLBGJWYHUDT-JCMHNJIXSA-N. The full InChI is InChI=1S/C22H33N7/c1-14-12-21(28(3)27-14)26-20-8-11-29(24)22(15(2)23)18-5-4-17(13-19(18)20)16-6-9-25-10-7-16/h4-6,12-14,20,25-27H,7-11,23-24H2,1-3H3/b22-15-.
What are the key properties of (1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine?
(1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine has a molecular weight of 395.56 g/mol, XLogP of 1.60, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-aminoethylidene)-5-N-(2,5-dimethyl-1,5-dihydropyrazol-3-yl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine is sourced from PubChem (CID 166878292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).