2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

C28H33N3O2 — CID 55505861

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)C(c1ccccc1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H33N3O2/c1-22-14-15-26(33-2)25(20-22)29-28(32)27(24-12-7-4-8-13-24)31-17-9-16-30(18-19-31)21-23-10-5-3-6-11-23/h3-8,10-15,20,27H,9,16-19,21H2,1-2H3,(H,29,32)
InChIKeyVBTDLEJIEXBRHT-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.89
Rot. Bonds7

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (PubChem CID 55505861) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
PubChem CID55505861
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)C(c1ccccc1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H33N3O2/c1-22-14-15-26(33-2)25(20-22)29-28(32)27(24-12-7-4-8-13-24)31-17-9-16-30(18-19-31)21-23-10-5-3-6-11-23/h3-8,10-15,20,27H,9,16-19,21H2,1-2H3,(H,29,32)
InChIKeyVBTDLEJIEXBRHT-UHFFFAOYSA-N
XLogP4.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-methoxy-5-methylphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 8726424
(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 41169147
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 111332556
(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]propanamide
CID 30724673
(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120685
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2471626
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 30723507
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16554558
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 18137919
N-(2-methoxy-5-methylphenyl)-2-(2-methylpiperidin-1-yl)-2-phenylacetamide
CID 3636513
2-[4-(benzenesulfonamido)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55499047
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31910794

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (CID 55505861) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is COc1ccc(C)cc1NC(=O)C(c1ccccc1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The InChIKey is VBTDLEJIEXBRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-22-14-15-26(33-2)25(20-22)29-28(32)27(24-12-7-4-8-13-24)31-17-9-16-30(18-19-31)21-23-10-5-3-6-11-23/h3-8,10-15,20,27H,9,16-19,21H2,1-2H3,(H,29,32).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide has a molecular weight of 443.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 55505861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).