N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide

C25H33N3O — CID 177374603

IUPACN-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2CCCN(C/C=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C25H33N3O/c1-21-11-12-24(22(2)20-21)26-25(29)13-17-28-16-7-15-27(18-19-28)14-6-10-23-8-4-3-5-9-23/h3-6,8-12,20H,7,13-19H2,1-2H3,(H,26,29)/b10-6+
InChIKeyPSEBIXYKSGAUSX-UXBLZVDNSA-N
MW391.56 g/mol
LogP4.35
Rot. Bonds7

About N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide

N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 177374603) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide
PubChem CID177374603
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC NameN-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2CCCN(C/C=C/c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C25H33N3O/c1-21-11-12-24(22(2)20-21)26-25(29)13-17-28-16-7-15-27(18-19-28)14-6-10-23-8-4-3-5-9-23/h3-6,8-12,20H,7,13-19H2,1-2H3,(H,26,29)/b10-6+
InChIKeyPSEBIXYKSGAUSX-UXBLZVDNSA-N
XLogP4.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide
CID 177374611
N-(2,3-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 109030036
N-(4-methylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide chloride
CID 53312696
N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide;hydron;chloride
CID 5389665
3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029979
N-tert-butyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 109030023
3-(4-benzylpiperidin-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 109032554
N-(2,4-dimethylphenyl)-3-piperazin-1-ylpropanamide
CID 28807910
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
N-(3,4-difluorophenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanamide;hydrochloride
CID 91962017
N-(3-methylphenyl)-3-[2-[(E)-3-phenylprop-2-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]propanamide
CID 118610816
N-(5-fluoro-2-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide (CID 177374603) is N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide is Cc1ccc(NC(=O)CCN2CCCN(C/C=C/c3ccccc3)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is PSEBIXYKSGAUSX-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H33N3O/c1-21-11-12-24(22(2)20-21)26-25(29)13-17-28-16-7-15-27(18-19-28)14-6-10-23-8-4-3-5-9-23/h3-6,8-12,20H,7,13-19H2,1-2H3,(H,26,29)/b10-6+.
What are the key properties of N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide?
N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 391.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 177374603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).