4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide

C24H31ClN4O3 — CID 10004356

IUPAC4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
SMILESCCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1CN(C)CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H31ClN4O3/c1-4-32-23-13-22(26-17(2)30)21(25)12-20(23)24(31)27-19-15-28(3)10-11-29(16-19)14-18-8-6-5-7-9-18/h5-9,12-13,19H,4,10-11,14-16H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyUUOCRBOSOHMGEW-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.24
Rot. Bonds7

About 4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide

4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide (PubChem CID 10004356) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide.

Molecular Properties

Compound Name4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
PubChem CID10004356
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide
SMILESCCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1CN(C)CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H31ClN4O3/c1-4-32-23-13-22(26-17(2)30)21(25)12-20(23)24(31)27-19-15-28(3)10-11-29(16-19)14-18-8-6-5-7-9-18/h5-9,12-13,19H,4,10-11,14-16H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyUUOCRBOSOHMGEW-UHFFFAOYSA-N
XLogP3.24
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365
4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 11729708
N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 3044764
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
4-amino-N-[(1-benzyl-4-methylpiperazin-2-yl)methyl]-5-chloro-2-ethoxybenzamide
CID 10093394
4-amino-5-chloro-N-(1,4-dimethyl-1,4-diazepan-6-yl)-2-propoxybenzamide
CID 10405900
5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 139674673
4-acetamido-5-chloro-N-[(3S,4R)-3-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-methoxybenzamide
CID 67914575
N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide
CID 139640142
4-acetamido-5-chloro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)-2-propoxybenzamide
CID 56986944
4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
CID 15338141

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide?
The IUPAC name of 4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide (CID 10004356) is 4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide.
What is the SMILES notation for 4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide?
The canonical SMILES for 4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide is CCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1CN(C)CCN(Cc2ccccc2)C1.
What is the InChIKey of 4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide?
The InChIKey is UUOCRBOSOHMGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-4-32-23-13-22(26-17(2)30)21(25)12-20(23)24(31)27-19-15-28(3)10-11-29(16-19)14-18-8-6-5-7-9-18/h5-9,12-13,19H,4,10-11,14-16H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of 4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide?
4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide has a molecular weight of 458.99 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-5-chloro-2-ethoxybenzamide is sourced from PubChem (CID 10004356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).