N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide

C28H25N3O2 — CID 141368509

IUPACN-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide
SMILESCCc1cccc(O)c1C(=O)Nc1ccc(N2C=CCNc3c2ccc2ccccc32)cc1
InChIInChI=1S/C28H25N3O2/c1-2-19-8-5-10-25(32)26(19)28(33)30-21-12-14-22(15-13-21)31-18-6-17-29-27-23-9-4-3-7-20(23)11-16-24(27)31/h3-16,18,29,32H,2,17H2,1H3,(H,30,33)
InChIKeyIEKHOVUQUJYAHC-UHFFFAOYSA-N
MW435.53 g/mol
LogP6.44
Rot. Bonds4

About N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide

N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide (PubChem CID 141368509) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide
PubChem CID141368509
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC NameN-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide
SMILESCCc1cccc(O)c1C(=O)Nc1ccc(N2C=CCNc3c2ccc2ccccc32)cc1
InChIInChI=1S/C28H25N3O2/c1-2-19-8-5-10-25(32)26(19)28(33)30-21-12-14-22(15-13-21)31-18-6-17-29-27-23-9-4-3-7-20(23)11-16-24(27)31/h3-16,18,29,32H,2,17H2,1H3,(H,30,33)
InChIKeyIEKHOVUQUJYAHC-UHFFFAOYSA-N
XLogP6.44
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-hydroxy-6-methylbenzamide
CID 141368489
2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide
CID 141368478
5-bromo-2-chloro-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide
CID 141368454
N-[3-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-(2-iodophenyl)acetamide
CID 141368486
N-[5-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)-2-pyridinyl]-2-iodobenzamide
CID 141368495
2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide
CID 90466880
N-(4-bromophenyl)-2-hydroxynaphthalene-1-carboxamide
CID 86575073
N-[4-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7342466
N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride
CID 71657266
N-(4-ethylphenyl)-2-fluoro-6-hydroxybenzamide
CID 104916647
N-(3-chlorophenyl)-2-hydroxynaphthalene-1-carboxamide
CID 19022893
2-hydroxy-N-(3-methylphenyl)naphthalene-1-carboxamide
CID 86575396

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide?
The IUPAC name of N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide (CID 141368509) is N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide.
What is the SMILES notation for N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide?
The canonical SMILES for N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide is CCc1cccc(O)c1C(=O)Nc1ccc(N2C=CCNc3c2ccc2ccccc32)cc1.
What is the InChIKey of N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide?
The InChIKey is IEKHOVUQUJYAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-2-19-8-5-10-25(32)26(19)28(33)30-21-12-14-22(15-13-21)31-18-6-17-29-27-23-9-4-3-7-20(23)11-16-24(27)31/h3-16,18,29,32H,2,17H2,1H3,(H,30,33).
What are the key properties of N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide?
N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide has a molecular weight of 435.53 g/mol, XLogP of 6.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-ethyl-6-hydroxybenzamide is sourced from PubChem (CID 141368509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).