N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

C32H37N3O4 — CID 123958783

IUPACN-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CN(C(=O)c3ccc4cc(OC)ccc4c3)C1)C(C)CC=2
InChIInChI=1S/C32H37N3O4/c1-21-5-6-24-10-12-29(31(36)33-13-14-38-3)22(2)30(24)20-34(21)17-23-18-35(19-23)32(37)27-8-7-26-16-28(39-4)11-9-25(26)15-27/h6-12,15-16,20-21,23H,5,13-14,17-19H2,1-4H3,(H,33,36)
InChIKeyMCMLRLBOZSDCRT-UHFFFAOYSA-N
MW527.67 g/mol
LogP2.92
Rot. Bonds8

About N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123958783) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123958783
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC NameN-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1C)=CN(CC1CN(C(=O)c3ccc4cc(OC)ccc4c3)C1)C(C)CC=2
InChIInChI=1S/C32H37N3O4/c1-21-5-6-24-10-12-29(31(36)33-13-14-38-3)22(2)30(24)20-34(21)17-23-18-35(19-23)32(37)27-8-7-26-16-28(39-4)11-9-25(26)15-27/h6-12,15-16,20-21,23H,5,13-14,17-19H2,1-4H3,(H,33,36)
InChIKeyMCMLRLBOZSDCRT-UHFFFAOYSA-N
XLogP2.92
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-N-(1,4-dioxan-2-ylmethyl)-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123810987
2-[[1-[4-(5-fluoro-2-pyridinyl)benzoyl]piperidin-4-yl]methyl]-3,9-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123208816
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767
(3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747649
2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123774959
(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154069
2-[[3-[4-(1,1-difluoroethyl)-2-fluorobenzoyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide
CID 134188696
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154103
N-(2-methoxyethyl)-7-methyl-2-[[1-[4-[3-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-6-carboxamide
CID 121245283
6-methoxy-N-(2-phenoxyethyl)naphthalene-2-carboxamide
CID 5302937
(4-methoxyphenyl) N-(2-methoxyethyl)carbamate
CID 121219063
4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680777

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123958783) is N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is COCCNC(=O)c1ccc2c(c1C)=CN(CC1CN(C(=O)c3ccc4cc(OC)ccc4c3)C1)C(C)CC=2.
What is the InChIKey of N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is MCMLRLBOZSDCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-21-5-6-24-10-12-29(31(36)33-13-14-38-3)22(2)30(24)20-34(21)17-23-18-35(19-23)32(37)27-8-7-26-16-28(39-4)11-9-25(26)15-27/h6-12,15-16,20-21,23H,5,13-14,17-19H2,1-4H3,(H,33,36).
What are the key properties of N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123958783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).