1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one

C27H35N3O3 — CID 55856431

IUPAC1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCC(C(=O)N2CCCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C27H35N3O3/c31-26(14-21-33-25-10-5-2-6-11-25)29-17-12-24(13-18-29)27(32)30-16-7-15-28(19-20-30)22-23-8-3-1-4-9-23/h1-6,8-11,24H,7,12-22H2
InChIKeyVGMMLOHPNSSDHD-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.43
Rot. Bonds7

About 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one

1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 55856431) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
PubChem CID55856431
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
SMILESO=C(CCOc1ccccc1)N1CCC(C(=O)N2CCCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C27H35N3O3/c31-26(14-21-33-25-10-5-2-6-11-25)29-17-12-24(13-18-29)27(32)30-16-7-15-28(19-20-30)22-23-8-3-1-4-9-23/h1-6,8-11,24H,7,12-22H2
InChIKeyVGMMLOHPNSSDHD-UHFFFAOYSA-N
XLogP3.43
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one with MolForge

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Related Compounds

1-[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55909848
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110364757
1-[3-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55967043
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
3-phenoxy-1-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 56543111
1-[3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 56512509
1-[4-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55853822
1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546298
cyclopropyl-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]methanone
CID 165435335
2-[4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 138380921
1-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46779037
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one (CID 55856431) is 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one is O=C(CCOc1ccccc1)N1CCC(C(=O)N2CCCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is VGMMLOHPNSSDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c31-26(14-21-33-25-10-5-2-6-11-25)29-17-12-24(13-18-29)27(32)30-16-7-15-28(19-20-30)22-23-8-3-1-4-9-23/h1-6,8-11,24H,7,12-22H2.
What are the key properties of 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one?
1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 449.60 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 55856431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).