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

C29H34N4O3 — CID 42663789

IUPAC1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)cc2)cc1
InChIInChI=1S/C29H34N4O3/c1-29(2,3)22-7-5-21(6-8-22)27(34)33-19-17-32(18-20-33)25-13-9-23(10-14-25)30-28(35)31-24-11-15-26(36-4)16-12-24/h5-16H,17-20H2,1-4H3,(H2,30,31,35)
InChIKeyFCTHRYYQNFYEIZ-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.60
Rot. Bonds5

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

1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 42663789) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID42663789
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)cc2)cc1
InChIInChI=1S/C29H34N4O3/c1-29(2,3)22-7-5-21(6-8-22)27(34)33-19-17-32(18-20-33)25-13-9-23(10-14-25)30-28(35)31-24-11-15-26(36-4)16-12-24/h5-16H,17-20H2,1-4H3,(H2,30,31,35)
InChIKeyFCTHRYYQNFYEIZ-UHFFFAOYSA-N
XLogP5.60
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)urea
CID 1056874
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17128071
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
N-(4-tert-butylphenyl)-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 113006982
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 1016330
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150
(4-tert-butylphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077721
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea (CID 42663789) is 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is FCTHRYYQNFYEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-29(2,3)22-7-5-21(6-8-22)27(34)33-19-17-32(18-20-33)25-13-9-23(10-14-25)30-28(35)31-24-11-15-26(36-4)16-12-24/h5-16H,17-20H2,1-4H3,(H2,30,31,35).
What are the key properties of 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 486.62 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 42663789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).