7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

C23H30N2O2 — CID 110201053

IUPAC7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NCCCc3ccccc3)ccc21
InChIInChI=1S/C23H30N2O2/c1-25-16-7-3-6-12-22(26)20-17-19(13-14-21(20)25)23(27)24-15-8-11-18-9-4-2-5-10-18/h2,4-5,9-10,13-14,17,22,26H,3,6-8,11-12,15-16H2,1H3,(H,24,27)
InChIKeyKLDHMUKNKQPAQK-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.09
Rot. Bonds5

About 7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide

7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (PubChem CID 110201053) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.

Molecular Properties

Compound Name7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
PubChem CID110201053
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
SMILESCN1CCCCCC(O)c2cc(C(=O)NCCCc3ccccc3)ccc21
InChIInChI=1S/C23H30N2O2/c1-25-16-7-3-6-12-22(26)20-17-19(13-14-21(20)25)23(27)24-15-8-11-18-9-4-2-5-10-18/h2,4-5,9-10,13-14,17,22,26H,3,6-8,11-12,15-16H2,1H3,(H,24,27)
InChIKeyKLDHMUKNKQPAQK-UHFFFAOYSA-N
XLogP4.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
CID 110201040
7-hydroxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide
CID 110201072
6-oxo-N-(3-phenylpropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349894
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052025
N-(3-phenylpropyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349231
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-[3-(4-piperidin-1-ylphenyl)propyl]benzamide
CID 16890191
N-[3-[4-(azepan-1-yl)phenyl]propyl]benzamide
CID 16889785
3-(3-methylpiperidine-1-carbonyl)-N-(3-phenylpropyl)benzamide
CID 109055941
2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide
CID 109089026
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 55805700

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The IUPAC name of 7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide (CID 110201053) is 7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide.
What is the SMILES notation for 7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The canonical SMILES for 7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is CN1CCCCCC(O)c2cc(C(=O)NCCCc3ccccc3)ccc21.
What is the InChIKey of 7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
The InChIKey is KLDHMUKNKQPAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-25-16-7-3-6-12-22(26)20-17-19(13-14-21(20)25)23(27)24-15-8-11-18-9-4-2-5-10-18/h2,4-5,9-10,13-14,17,22,26H,3,6-8,11-12,15-16H2,1H3,(H,24,27).
What are the key properties of 7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide?
7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1-methyl-N-(3-phenylpropyl)-2,3,4,5,6,7-hexahydro-1-benzazonine-9-carboxamide is sourced from PubChem (CID 110201053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).