1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea

C30H36N4O2 — CID 1056874

IUPAC1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)cc2)cc1C
InChIInChI=1S/C30H36N4O2/c1-21-6-11-26(20-22(21)2)32-29(36)31-25-12-14-27(15-13-25)33-16-18-34(19-17-33)28(35)23-7-9-24(10-8-23)30(3,4)5/h6-15,20H,16-19H2,1-5H3,(H2,31,32,36)
InChIKeyRFTOMSHBXCLNHL-UHFFFAOYSA-N
MW484.64 g/mol
LogP6.21
Rot. Bonds4

About 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea

1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 1056874) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea
PubChem CID1056874
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)cc2)cc1C
InChIInChI=1S/C30H36N4O2/c1-21-6-11-26(20-22(21)2)32-29(36)31-25-12-14-27(15-13-25)33-16-18-34(19-17-33)28(35)23-7-9-24(10-8-23)30(3,4)5/h6-15,20H,16-19H2,1-5H3,(H2,31,32,36)
InChIKeyRFTOMSHBXCLNHL-UHFFFAOYSA-N
XLogP6.21
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 42663789
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)benzamide
CID 110418111
N-[3-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 113078219
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]octanamide
CID 3880264
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]decanamide
CID 5188422
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 3351532

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea (CID 1056874) is 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)cc2)cc1C.
What is the InChIKey of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is RFTOMSHBXCLNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-21-6-11-26(20-22(21)2)32-29(36)31-25-12-14-27(15-13-25)33-16-18-34(19-17-33)28(35)23-7-9-24(10-8-23)30(3,4)5/h6-15,20H,16-19H2,1-5H3,(H2,31,32,36).
What are the key properties of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea?
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 484.64 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 1056874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).