1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea

C26H34ClN5O3 — CID 58674776

IUPAC1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea
SMILESCOc1ccccc1C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCN(C2CCCNCC2)CC1
InChIInChI=1S/C26H34ClN5O3/c1-35-23-7-3-2-6-22(23)24(30-26(34)29-20-10-8-19(27)9-11-20)25(33)32-17-15-31(16-18-32)21-5-4-13-28-14-12-21/h2-3,6-11,21,24,28H,4-5,12-18H2,1H3,(H2,29,30,34)
InChIKeyZUYUGXABOYRIKV-UHFFFAOYSA-N
MW500.04 g/mol
LogP3.50
Rot. Bonds6

About 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea

1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea (PubChem CID 58674776) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea
PubChem CID58674776
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC Name1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea
SMILESCOc1ccccc1C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCN(C2CCCNCC2)CC1
InChIInChI=1S/C26H34ClN5O3/c1-35-23-7-3-2-6-22(23)24(30-26(34)29-20-10-8-19(27)9-11-20)25(33)32-17-15-31(16-18-32)21-5-4-13-28-14-12-21/h2-3,6-11,21,24,28H,4-5,12-18H2,1H3,(H2,29,30,34)
InChIKeyZUYUGXABOYRIKV-UHFFFAOYSA-N
XLogP3.50
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)-2-oxo-2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]urea
CID 11191012
4-[4-(2-methoxyphenyl)piperazin-1-yl]azepane
CID 103983150
1-(4-chlorophenyl)-3-[1-(2-methylphenyl)-2-oxo-2-[4-(3-oxomorpholin-4-yl)piperidin-1-yl]ethyl]urea
CID 58674798
1-(4-chlorophenyl)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]urea
CID 174499120
1-(4-chlorophenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]urea
CID 67164199
1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 11262613
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-2-phenylacetamide
CID 91416412
4-cycloheptyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 113110513
(4-cyclopentylpiperazin-1-yl)-(2-methoxyphenyl)methanone
CID 796432
N-(4-chlorophenyl)-3-piperazin-1-ylazetidine-1-carboxamide
CID 66196929
5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
CID 1064627
N-(4-chlorophenyl)-4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]piperidine-1-carboxamide
CID 53057939

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea (CID 58674776) is 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea is COc1ccccc1C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCN(C2CCCNCC2)CC1.
What is the InChIKey of 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea?
The InChIKey is ZUYUGXABOYRIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c1-35-23-7-3-2-6-22(23)24(30-26(34)29-20-10-8-19(27)9-11-20)25(33)32-17-15-31(16-18-32)21-5-4-13-28-14-12-21/h2-3,6-11,21,24,28H,4-5,12-18H2,1H3,(H2,29,30,34).
What are the key properties of 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea?
1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea has a molecular weight of 500.04 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(azepan-4-yl)piperazin-1-yl]-1-(2-methoxyphenyl)-2-oxoethyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 58674776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).