N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide

C28H33N3O2 — CID 57106253

IUPACN-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide
SMILESCNC1CCCN(Cc2ccccc2)CC1N(OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C28H33N3O2/c1-29-26-18-11-19-30(20-23-12-5-2-6-13-23)21-27(26)31(28(32)25-16-9-4-10-17-25)33-22-24-14-7-3-8-15-24/h2-10,12-17,26-27,29H,11,18-22H2,1H3
InChIKeyZTIUAJDEMDHHFH-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.51
Rot. Bonds8

About N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide

N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide (PubChem CID 57106253) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide
PubChem CID57106253
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC NameN-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide
SMILESCNC1CCCN(Cc2ccccc2)CC1N(OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C28H33N3O2/c1-29-26-18-11-19-30(20-23-12-5-2-6-13-23)21-27(26)31(28(32)25-16-9-4-10-17-25)33-22-24-14-7-3-8-15-24/h2-10,12-17,26-27,29H,11,18-22H2,1H3
InChIKeyZTIUAJDEMDHHFH-UHFFFAOYSA-N
XLogP4.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
methyl (3R)-3-[[(3R)-1-benzylpiperidine-3-carbonyl]amino]butanoate
CID 95967789
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate
CID 59110298
(3R)-1-benzyl-N-prop-2-enylpiperidine-3-carboxamide
CID 93490114
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
benzyl N-ethyl-N-[2-(methylamino)cyclohexyl]carbamate
CID 66569376
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide?
The IUPAC name of N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide (CID 57106253) is N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide.
What is the SMILES notation for N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide?
The canonical SMILES for N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide is CNC1CCCN(Cc2ccccc2)CC1N(OCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide?
The InChIKey is ZTIUAJDEMDHHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-29-26-18-11-19-30(20-23-12-5-2-6-13-23)21-27(26)31(28(32)25-16-9-4-10-17-25)33-22-24-14-7-3-8-15-24/h2-10,12-17,26-27,29H,11,18-22H2,1H3.
What are the key properties of N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide?
N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide has a molecular weight of 443.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-4-(methylamino)azepan-3-yl]-N-phenylmethoxybenzamide is sourced from PubChem (CID 57106253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).