1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea

C22H36N4O — CID 112837748

IUPAC1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCC1CCCC(N(C)C(=O)NCC(C)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C22H36N4O/c1-18-8-7-11-21(16-18)24(3)22(27)23-17-19(2)25-12-14-26(15-13-25)20-9-5-4-6-10-20/h4-6,9-10,18-19,21H,7-8,11-17H2,1-3H3,(H,23,27)
InChIKeyNTPNFZIJLPVLMY-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.42
Rot. Bonds5

About 1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea

1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea (PubChem CID 112837748) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
PubChem CID112837748
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCC1CCCC(N(C)C(=O)NCC(C)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C22H36N4O/c1-18-8-7-11-21(16-18)24(3)22(27)23-17-19(2)25-12-14-26(15-13-25)20-9-5-4-6-10-20/h4-6,9-10,18-19,21H,7-8,11-17H2,1-3H3,(H,23,27)
InChIKeyNTPNFZIJLPVLMY-UHFFFAOYSA-N
XLogP3.42
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-1-(3-methylcyclohexyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 112831555
2-[cyclopropyl(methyl)amino]-N-[2-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 60504013
N-[2-(4-phenylpiperazin-1-yl)propyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167795317
1-methyl-3-[2-(N-methylanilino)ethyl]-1-(3-methylcyclohexyl)urea
CID 112834837
N-[2-(4-phenylpiperazin-1-yl)propyl]-2-pyrrolidin-2-ylacetamide
CID 119902110
(2S,5R)-5-(aminomethyl)-N-[2-(4-phenylpiperazin-1-yl)propyl]oxolane-2-carboxamide
CID 120801620
1-cyclobutyl-1-methyl-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 95907758
1-(2-hydroxyethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
CID 110894090
4-amino-N-[2-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 120566019
3-ethyl-1-methyl-1-(1-phenylpiperidin-3-yl)urea
CID 136526166
4-hydroxy-N-[2-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 119902086
methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254715

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea (CID 112837748) is 1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea is CC1CCCC(N(C)C(=O)NCC(C)N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea?
The InChIKey is NTPNFZIJLPVLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-18-8-7-11-21(16-18)24(3)22(27)23-17-19(2)25-12-14-26(15-13-25)20-9-5-4-6-10-20/h4-6,9-10,18-19,21H,7-8,11-17H2,1-3H3,(H,23,27).
What are the key properties of 1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea?
1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea has a molecular weight of 372.56 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methylcyclohexyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 112837748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).