(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one

C22H32N4O — CID 95402715

IUPAC(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
SMILESCCCCc1ncc(CN2CCC(=O)N(Cc3ccccc3)[C@H](CC)C2)[nH]1
InChIInChI=1S/C22H32N4O/c1-3-5-11-21-23-14-19(24-21)16-25-13-12-22(27)26(20(4-2)17-25)15-18-9-7-6-8-10-18/h6-10,14,20H,3-5,11-13,15-17H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyVBYKRDWDJSHXPZ-HXUWFJFHSA-N
MW368.53 g/mol
LogP3.77
Rot. Bonds8

About (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one

(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one (PubChem CID 95402715) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
PubChem CID95402715
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
SMILESCCCCc1ncc(CN2CCC(=O)N(Cc3ccccc3)[C@H](CC)C2)[nH]1
InChIInChI=1S/C22H32N4O/c1-3-5-11-21-23-14-19(24-21)16-25-13-12-22(27)26(20(4-2)17-25)15-18-9-7-6-8-10-18/h6-10,14,20H,3-5,11-13,15-17H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyVBYKRDWDJSHXPZ-HXUWFJFHSA-N
XLogP3.77
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-benzyl-3-ethyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-5-one
CID 56866352
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 95555143
2-[4-[(2-butyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45205775
N-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-methylpiperidin-3-amine
CID 45228125
4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
CID 56862102
4-benzyl-3-ethyl-1-[3-(4-methylpyrazol-1-yl)propyl]-1,4-diazepan-5-one
CID 56869740
4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56868649
2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 95444816
3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95552289
4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56866991
2-benzyl-7-[(2-butyl-1H-imidazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 163306292

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one (CID 95402715) is (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one is CCCCc1ncc(CN2CCC(=O)N(Cc3ccccc3)[C@H](CC)C2)[nH]1.
What is the InChIKey of (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one?
The InChIKey is VBYKRDWDJSHXPZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32N4O/c1-3-5-11-21-23-14-19(24-21)16-25-13-12-22(27)26(20(4-2)17-25)15-18-9-7-6-8-10-18/h6-10,14,20H,3-5,11-13,15-17H2,1-2H3,(H,23,24)/t20-/m1/s1.
What are the key properties of (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one?
(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one has a molecular weight of 368.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 95402715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).