3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide

C27H29N3O4 — CID 2947044

IUPAC3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)c1
InChIInChI=1S/C27H29N3O4/c1-19-4-6-20(7-5-19)27(32)30-14-12-29(13-15-30)23-10-8-22(9-11-23)28-26(31)21-16-24(33-2)18-25(17-21)34-3/h4-11,16-18H,12-15H2,1-3H3,(H,28,31)
InChIKeyJTAJFUGNQGQSPO-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.23
Rot. Bonds6

About 3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide

3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 2947044) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID2947044
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)c1
InChIInChI=1S/C27H29N3O4/c1-19-4-6-20(7-5-19)27(32)30-14-12-29(13-15-30)23-10-8-22(9-11-23)28-26(31)21-16-24(33-2)18-25(17-21)34-3/h4-11,16-18H,12-15H2,1-3H3,(H,28,31)
InChIKeyJTAJFUGNQGQSPO-UHFFFAOYSA-N
XLogP4.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
CID 17127949
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
2,6-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23095359
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 1055982
[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
CID 50896011
2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127940
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide (CID 2947044) is 3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide is COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is JTAJFUGNQGQSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-19-4-6-20(7-5-19)27(32)30-14-12-29(13-15-30)23-10-8-22(9-11-23)28-26(31)21-16-24(33-2)18-25(17-21)34-3/h4-11,16-18H,12-15H2,1-3H3,(H,28,31).
What are the key properties of 3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide?
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 2947044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).