2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide

C18H18Cl2N2O3 — CID 37223637

IUPAC2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CNc2cc3c(cc2Cl)OCCCO3)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O3/c1-11-3-4-14(12(19)7-11)22-18(23)10-21-15-9-17-16(8-13(15)20)24-5-2-6-25-17/h3-4,7-9,21H,2,5-6,10H2,1H3,(H,22,23)
InChIKeyOHXYJTATLXRBEK-UHFFFAOYSA-N
MW381.26 g/mol
LogP4.51
Rot. Bonds4

About 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide

2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 37223637) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID37223637
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CNc2cc3c(cc2Cl)OCCCO3)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O3/c1-11-3-4-14(12(19)7-11)22-18(23)10-21-15-9-17-16(8-13(15)20)24-5-2-6-25-17/h3-4,7-9,21H,2,5-6,10H2,1H3,(H,22,23)
InChIKeyOHXYJTATLXRBEK-UHFFFAOYSA-N
XLogP4.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 36916922
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dimethylanilino)acetamide
CID 30534293
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
N-(2-chloro-4-methylphenyl)-2-(2,5-dimethylanilino)acetamide
CID 9079630
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 37223693
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 55386564
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 37223692
4-[[2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 25496730
2-anilino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 37229265
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 111099716
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
CID 60868600
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 41163844

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide (CID 37223637) is 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CNc2cc3c(cc2Cl)OCCCO3)c(Cl)c1.
What is the InChIKey of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is OHXYJTATLXRBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-11-3-4-14(12(19)7-11)22-18(23)10-21-15-9-17-16(8-13(15)20)24-5-2-6-25-17/h3-4,7-9,21H,2,5-6,10H2,1H3,(H,22,23).
What are the key properties of 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide?
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 381.26 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 37223637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).