N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide

C22H21N3O3 — CID 9012277

IUPACN-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide
SMILESC/C(=N/NC(=O)c1ccccc1-n1cccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H21N3O3/c1-16(17-9-10-20-21(15-17)28-14-6-13-27-20)23-24-22(26)18-7-2-3-8-19(18)25-11-4-5-12-25/h2-5,7-12,15H,6,13-14H2,1H3,(H,24,26)/b23-16-
InChIKeyYKZWJRWLKYDRHV-KQWNVCNZSA-N
MW375.43 g/mol
LogP3.79
Rot. Bonds4

About N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide

N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide (PubChem CID 9012277) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide
PubChem CID9012277
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide
SMILESC/C(=N/NC(=O)c1ccccc1-n1cccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H21N3O3/c1-16(17-9-10-20-21(15-17)28-14-6-13-27-20)23-24-22(26)18-7-2-3-8-19(18)25-11-4-5-12-25/h2-5,7-12,15H,6,13-14H2,1H3,(H,24,26)/b23-16-
InChIKeyYKZWJRWLKYDRHV-KQWNVCNZSA-N
XLogP3.79
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenylethylideneamino)-2-pyrrol-1-ylbenzamide
CID 5051594
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 6293320
N-[1-(4-chlorophenyl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 4578193
N-[(E)-1-(3,5-dihydroxyphenyl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 17126850
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide
CID 9120866
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
CID 129441391
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
2-(4-bromophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]quinoline-4-carboxamide
CID 41254108
4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid
CID 75460452
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
CID 95761894
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide
CID 42151409

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide (CID 9012277) is N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide is C/C(=N/NC(=O)c1ccccc1-n1cccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide?
The InChIKey is YKZWJRWLKYDRHV-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-16(17-9-10-20-21(15-17)28-14-6-13-27-20)23-24-22(26)18-7-2-3-8-19(18)25-11-4-5-12-25/h2-5,7-12,15H,6,13-14H2,1H3,(H,24,26)/b23-16-.
What are the key properties of N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide?
N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide has a molecular weight of 375.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide is sourced from PubChem (CID 9012277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).