1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one

C28H29ClN4O2 — CID 50813739

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one
SMILESO=C(c1ccc(N2CCCN(Cc3ccc(Cl)cc3)C2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H29ClN4O2/c29-24-11-7-22(8-12-24)21-32-15-4-16-33(28(32)35)26-13-9-23(10-14-26)27(34)31-19-17-30(18-20-31)25-5-2-1-3-6-25/h1-3,5-14H,4,15-21H2
InChIKeySJNSNQXTHPXHKN-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.13
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one

1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one (PubChem CID 50813739) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one
PubChem CID50813739
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one
SMILESO=C(c1ccc(N2CCCN(Cc3ccc(Cl)cc3)C2=O)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H29ClN4O2/c29-24-11-7-22(8-12-24)21-32-15-4-16-33(28(32)35)26-13-9-23(10-14-26)27(34)31-19-17-30(18-20-31)25-5-2-1-3-6-25/h1-3,5-14H,4,15-21H2
InChIKeySJNSNQXTHPXHKN-UHFFFAOYSA-N
XLogP5.13
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one
CID 50814106
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 3680379
4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-N-phenylbenzamide
CID 50754409
1-[(4-fluorophenyl)methyl]-3-[3-(piperidine-1-carbonyl)phenyl]-1,3-diazinan-2-one
CID 50814385
4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051572
N-[(4-chlorophenyl)methyl]-4-[3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50754199
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-N-(2-hydroxyethyl)-N-methylbenzamide
CID 50813915
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754507
4-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 50813814
N-(4-chlorophenyl)-4-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50814002

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one (CID 50813739) is 1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one is O=C(c1ccc(N2CCCN(Cc3ccc(Cl)cc3)C2=O)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is SJNSNQXTHPXHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c29-24-11-7-22(8-12-24)21-32-15-4-16-33(28(32)35)26-13-9-23(10-14-26)27(34)31-19-17-30(18-20-31)25-5-2-1-3-6-25/h1-3,5-14H,4,15-21H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one?
1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 489.02 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 50813739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).