3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one

C22H35N3O — CID 119859689

IUPAC3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one
SMILESCC(C(=O)N1CCCN(CC2CCCCC2)CC1)C(N)c1ccccc1
InChIInChI=1S/C22H35N3O/c1-18(21(23)20-11-6-3-7-12-20)22(26)25-14-8-13-24(15-16-25)17-19-9-4-2-5-10-19/h3,6-7,11-12,18-19,21H,2,4-5,8-10,13-17,23H2,1H3
InChIKeyXRQNXYHFOUZVRI-UHFFFAOYSA-N
MW357.54 g/mol
LogP3.44
Rot. Bonds5

About 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one

3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one (PubChem CID 119859689) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one
PubChem CID119859689
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one
SMILESCC(C(=O)N1CCCN(CC2CCCCC2)CC1)C(N)c1ccccc1
InChIInChI=1S/C22H35N3O/c1-18(21(23)20-11-6-3-7-12-20)22(26)25-14-8-13-24(15-16-25)17-19-9-4-2-5-10-19/h3,6-7,11-12,18-19,21H,2,4-5,8-10,13-17,23H2,1H3
InChIKeyXRQNXYHFOUZVRI-UHFFFAOYSA-N
XLogP3.44
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-amino-2-methyl-3-phenyl-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
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3-amino-2-methyl-1-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
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1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one?
The IUPAC name of 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one (CID 119859689) is 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one.
What is the SMILES notation for 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one?
The canonical SMILES for 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one is CC(C(=O)N1CCCN(CC2CCCCC2)CC1)C(N)c1ccccc1.
What is the InChIKey of 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one?
The InChIKey is XRQNXYHFOUZVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-18(21(23)20-11-6-3-7-12-20)22(26)25-14-8-13-24(15-16-25)17-19-9-4-2-5-10-19/h3,6-7,11-12,18-19,21H,2,4-5,8-10,13-17,23H2,1H3.
What are the key properties of 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one?
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one has a molecular weight of 357.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one is sourced from PubChem (CID 119859689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).