1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea

C21H33ClN4O — CID 23609245

IUPAC1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea
SMILESCc1c(Cl)cccc1NC(=O)NCCCN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C21H33ClN4O/c1-17-19(22)7-5-8-20(17)24-21(27)23-11-6-12-25-15-9-18(10-16-25)26-13-3-2-4-14-26/h5,7-8,18H,2-4,6,9-16H2,1H3,(H2,23,24,27)
InChIKeyBENQCSNDSOKANR-UHFFFAOYSA-N
MW392.98 g/mol
LogP4.11
Rot. Bonds6

About 1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea

1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea (PubChem CID 23609245) has the molecular formula C21H33ClN4O and a molecular weight of 392.98 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea
PubChem CID23609245
Molecular FormulaC21H33ClN4O
Molecular Weight392.98 g/mol
Exact Mass392.23
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea
SMILESCc1c(Cl)cccc1NC(=O)NCCCN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C21H33ClN4O/c1-17-19(22)7-5-8-20(17)24-21(27)23-11-6-12-25-15-9-18(10-16-25)26-13-3-2-4-14-26/h5,7-8,18H,2-4,6,9-16H2,1H3,(H2,23,24,27)
InChIKeyBENQCSNDSOKANR-UHFFFAOYSA-N
XLogP4.11
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.98
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889330
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 2970234
1-(3-chloro-2-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110020567
1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 60550959
N-(3-chloro-2-methylphenyl)-3-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-3-oxopropanamide
CID 131894427
3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid
CID 171154314
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111416216
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
4-(3-methoxyphenoxy)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 118462134
4-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577342
1-(3-chloro-2-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 108891823
2-chloro-N-[(3-chloro-2-methylphenyl)carbamoyl]acetamide
CID 43146029

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea (CID 23609245) is 1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea is Cc1c(Cl)cccc1NC(=O)NCCCN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea?
The InChIKey is BENQCSNDSOKANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O/c1-17-19(22)7-5-8-20(17)24-21(27)23-11-6-12-25-15-9-18(10-16-25)26-13-3-2-4-14-26/h5,7-8,18H,2-4,6,9-16H2,1H3,(H2,23,24,27).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea?
1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea has a molecular weight of 392.98 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 23609245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).