2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

C25H39N3O2 — CID 123660733

IUPAC2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILES[H]/N=C(\C)CC(CC)CN1C=c2cc(C(=O)NCC(CC)OC)c(C)cc2=CCC1C
InChIInChI=1S/C25H39N3O2/c1-7-20(12-18(4)26)15-28-16-22-13-24(25(29)27-14-23(8-2)30-6)17(3)11-21(22)10-9-19(28)5/h10-11,13,16,19-20,23,26H,7-9,12,14-15H2,1-6H3,(H,27,29)/b26-18+
InChIKeyRBGFCDZGUQPKIM-NLRVBDNBSA-N
MW413.61 g/mol
LogP3.22
Rot. Bonds10

About 2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123660733) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123660733
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILES[H]/N=C(\C)CC(CC)CN1C=c2cc(C(=O)NCC(CC)OC)c(C)cc2=CCC1C
InChIInChI=1S/C25H39N3O2/c1-7-20(12-18(4)26)15-28-16-22-13-24(25(29)27-14-23(8-2)30-6)17(3)11-21(22)10-9-19(28)5/h10-11,13,16,19-20,23,26H,7-9,12,14-15H2,1-6H3,(H,27,29)/b26-18+
InChIKeyRBGFCDZGUQPKIM-NLRVBDNBSA-N
XLogP3.22
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-6-(4-chlorophenyl)-2-ethyl-4-methyl-6-oxohex-3-enyl]-N-[2-(1,1-difluoropropoxy)ethyl]-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123619479
N-(2-ethylbutyl)-4-fluoro-2-methylbenzamide
CID 115745580
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
3-[[(2-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065631
N-(2,2-difluorobutyl)-2-[5-[4-[4-(1,1-difluoroprop-2-enyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-dien-1-yl]-2-ethyl-4-methyl-5-oxopentyl]-7-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123543925
4-methoxy-2-methyl-N-(2-methylpropyl)-5-propan-2-ylbenzamide
CID 83405819
4-[(4-bromo-3-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152378
4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153358
3-[[(2-methoxy-5-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065883
4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152922
3-methoxy-4-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoic acid
CID 103157004
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123660733) is 2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is [H]/N=C(\C)CC(CC)CN1C=c2cc(C(=O)NCC(CC)OC)c(C)cc2=CCC1C.
What is the InChIKey of 2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is RBGFCDZGUQPKIM-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-7-20(12-18(4)26)15-28-16-22-13-24(25(29)27-14-23(8-2)30-6)17(3)11-21(22)10-9-19(28)5/h10-11,13,16,19-20,23,26H,7-9,12,14-15H2,1-6H3,(H,27,29)/b26-18+.
What are the key properties of 2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 413.61 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-iminopentyl)-N-(2-methoxybutyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123660733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).