4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one

C27H35N5O — CID 143722765

IUPAC4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one
SMILESCNCC1CN(C(c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)C)C(=O)CCN1
InChIInChI=1S/C27H35N5O/c1-20(2)26(32-18-23(16-28-3)29-15-14-25(32)33)27-30-24(22-12-8-5-9-13-22)19-31(27)17-21-10-6-4-7-11-21/h4-13,19-20,23,26,28-29H,14-18H2,1-3H3
InChIKeySHKYZDLQOMHSOM-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.71
Rot. Bonds8

About 4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one

4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one (PubChem CID 143722765) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one
PubChem CID143722765
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one
SMILESCNCC1CN(C(c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)C)C(=O)CCN1
InChIInChI=1S/C27H35N5O/c1-20(2)26(32-18-23(16-28-3)29-15-14-25(32)33)27-30-24(22-12-8-5-9-13-22)19-31(27)17-21-10-6-4-7-11-21/h4-13,19-20,23,26,28-29H,14-18H2,1-3H3
InChIKeySHKYZDLQOMHSOM-UHFFFAOYSA-N
XLogP3.71
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one (CID 143722765) is 4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one is CNCC1CN(C(c2nc(-c3ccccc3)cn2Cc2ccccc2)C(C)C)C(=O)CCN1.
What is the InChIKey of 4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one?
The InChIKey is SHKYZDLQOMHSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-20(2)26(32-18-23(16-28-3)29-15-14-25(32)33)27-30-24(22-12-8-5-9-13-22)19-31(27)17-21-10-6-4-7-11-21/h4-13,19-20,23,26,28-29H,14-18H2,1-3H3.
What are the key properties of 4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one?
4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one has a molecular weight of 445.61 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylpropyl]-2-(methylaminomethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 143722765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).