N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide

C26H35ClN2O4 — CID 58080393

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCOc1ccccc1CNCC(C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C
InChIInChI=1S/C26H35ClN2O4/c1-18(2)16-29(17-20-12-22(27)25-24(13-20)32-10-7-11-33-25)26(30)19(3)14-28-15-21-8-5-6-9-23(21)31-4/h5-6,8-9,12-13,18-19,28H,7,10-11,14-17H2,1-4H3
InChIKeyLLALWBCUMKNDNJ-UHFFFAOYSA-N
MW475.03 g/mol
LogP4.92
Rot. Bonds10

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 58080393) has the molecular formula C26H35ClN2O4 and a molecular weight of 475.03 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID58080393
Molecular FormulaC26H35ClN2O4
Molecular Weight475.03 g/mol
Exact Mass474.23
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCOc1ccccc1CNCC(C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C
InChIInChI=1S/C26H35ClN2O4/c1-18(2)16-29(17-20-12-22(27)25-24(13-20)32-10-7-11-33-25)26(30)19(3)14-28-15-21-8-5-6-9-23(21)31-4/h5-6,8-9,12-13,18-19,28H,7,10-11,14-17H2,1-4H3
InChIKeyLLALWBCUMKNDNJ-UHFFFAOYSA-N
XLogP4.92
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide (CID 58080393) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide is COc1ccccc1CNCC(C)C(=O)N(Cc1cc(Cl)c2c(c1)OCCCO2)CC(C)C.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is LLALWBCUMKNDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O4/c1-18(2)16-29(17-20-12-22(27)25-24(13-20)32-10-7-11-33-25)26(30)19(3)14-28-15-21-8-5-6-9-23(21)31-4/h5-6,8-9,12-13,18-19,28H,7,10-11,14-17H2,1-4H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 475.03 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methylamino]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 58080393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).