N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide

C24H31N3O4 — CID 55919317

IUPACN-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
SMILESCOc1ccc(C(CC(=O)N2CCCN(c3ccc(OC)cc3)CC2)NC(C)=O)cc1
InChIInChI=1S/C24H31N3O4/c1-18(28)25-23(19-5-9-21(30-2)10-6-19)17-24(29)27-14-4-13-26(15-16-27)20-7-11-22(31-3)12-8-20/h5-12,23H,4,13-17H2,1-3H3,(H,25,28)
InChIKeyDGZPIIFWZNLPTD-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.01
Rot. Bonds7

About N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide

N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide (PubChem CID 55919317) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
PubChem CID55919317
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
SMILESCOc1ccc(C(CC(=O)N2CCCN(c3ccc(OC)cc3)CC2)NC(C)=O)cc1
InChIInChI=1S/C24H31N3O4/c1-18(28)25-23(19-5-9-21(30-2)10-6-19)17-24(29)27-14-4-13-26(15-16-27)20-7-11-22(31-3)12-8-20/h5-12,23H,4,13-17H2,1-3H3,(H,25,28)
InChIKeyDGZPIIFWZNLPTD-UHFFFAOYSA-N
XLogP3.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
CID 100784572
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 134046871
N-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 86933017
N-[1-(4-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 51194749
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
(3R)-3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 34470758
N-[(1S)-3-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 124589509
N-[(1R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 32684720
N-[(1S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 32684724
N-[1-(4-methoxyphenyl)-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 42936789
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide (CID 55919317) is N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide is COc1ccc(C(CC(=O)N2CCCN(c3ccc(OC)cc3)CC2)NC(C)=O)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide?
The InChIKey is DGZPIIFWZNLPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-18(28)25-23(19-5-9-21(30-2)10-6-19)17-24(29)27-14-4-13-26(15-16-27)20-7-11-22(31-3)12-8-20/h5-12,23H,4,13-17H2,1-3H3,(H,25,28).
What are the key properties of N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide?
N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 55919317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).