N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide

C23H30N2O3 — CID 16889313

IUPACN-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCCc2ccc(N3CCCCCC3)cc2)c1OC
InChIInChI=1S/C23H30N2O3/c1-27-21-9-7-8-20(22(21)28-2)23(26)24-15-14-18-10-12-19(13-11-18)25-16-5-3-4-6-17-25/h7-13H,3-6,14-17H2,1-2H3,(H,24,26)
InChIKeyVENPQUDEBLVWTI-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.06
Rot. Bonds7

About N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide

N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide (PubChem CID 16889313) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide
PubChem CID16889313
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC NameN-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCCc2ccc(N3CCCCCC3)cc2)c1OC
InChIInChI=1S/C23H30N2O3/c1-27-21-9-7-8-20(22(21)28-2)23(26)24-15-14-18-10-12-19(13-11-18)25-16-5-3-4-6-17-25/h7-13H,3-6,14-17H2,1-2H3,(H,24,26)
InChIKeyVENPQUDEBLVWTI-UHFFFAOYSA-N
XLogP4.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2,3-dimethoxybenzoyl)amino]ethyl]benzoic acid
CID 45347542
2,3-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 35509323
5-chloro-2-methoxy-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzamide
CID 16890087
2-[4-[2-[(2,3-dimethoxybenzoyl)amino]ethyl]phenoxy]acetic acid
CID 119255472
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
2,3-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491865
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
CID 16889356
N-[2-(4-methoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 2231008
2,3-dimethoxy-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 55434413
N-[2-(azepan-1-yl)phenyl]-2,3-dimethoxybenzamide
CID 55548838
2,3-dimethoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 26269457
N'-(2-methoxy-5-methylphenyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]oxamide
CID 16892238

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide (CID 16889313) is N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NCCc2ccc(N3CCCCCC3)cc2)c1OC.
What is the InChIKey of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide?
The InChIKey is VENPQUDEBLVWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-27-21-9-7-8-20(22(21)28-2)23(26)24-15-14-18-10-12-19(13-11-18)25-16-5-3-4-6-17-25/h7-13H,3-6,14-17H2,1-2H3,(H,24,26).
What are the key properties of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide?
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide has a molecular weight of 382.50 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 16889313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).