(4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone

C22H22N4O — CID 10618387

IUPAC(4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
SMILESNc1ccc(C(=O)N2CCCN(Cc3cccnc3)c3ccccc32)cc1
InChIInChI=1S/C22H22N4O/c23-19-10-8-18(9-11-19)22(27)26-14-4-13-25(16-17-5-3-12-24-15-17)20-6-1-2-7-21(20)26/h1-3,5-12,15H,4,13-14,16,23H2
InChIKeyKZDKHRLCNOTHQJ-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.72
Rot. Bonds3

About (4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone

(4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone (PubChem CID 10618387) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
PubChem CID10618387
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
SMILESNc1ccc(C(=O)N2CCCN(Cc3cccnc3)c3ccccc32)cc1
InChIInChI=1S/C22H22N4O/c23-19-10-8-18(9-11-19)22(27)26-14-4-13-25(16-17-5-3-12-24-15-17)20-6-1-2-7-21(20)26/h1-3,5-12,15H,4,13-14,16,23H2
InChIKeyKZDKHRLCNOTHQJ-UHFFFAOYSA-N
XLogP3.72
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662618
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
CID 19608125
2-amino-1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one
CID 119891407
N-[1-(pyridin-3-ylmethyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033864
phenyl-[1'-(pyridin-3-ylmethyl)spiro[2,4-dihydroquinoline-3,2'-piperidine]-1-yl]methanone
CID 134791465
1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 42484485
1-(4-aminophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82258214
1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119891418
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
5-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyridine-3-carboxylic acid
CID 117212734

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
The IUPAC name of (4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone (CID 10618387) is (4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone is Nc1ccc(C(=O)N2CCCN(Cc3cccnc3)c3ccccc32)cc1.
What is the InChIKey of (4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
The InChIKey is KZDKHRLCNOTHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c23-19-10-8-18(9-11-19)22(27)26-14-4-13-25(16-17-5-3-12-24-15-17)20-6-1-2-7-21(20)26/h1-3,5-12,15H,4,13-14,16,23H2.
What are the key properties of (4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
(4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone has a molecular weight of 358.45 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone is sourced from PubChem (CID 10618387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).