1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea

C22H38N4O2 — CID 78879244

IUPAC1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
SMILESCOc1cccc(C(CNC(=O)NCCCN(C)C2CCCCC2)N(C)C)c1
InChIInChI=1S/C22H38N4O2/c1-25(2)21(18-10-8-13-20(16-18)28-4)17-24-22(27)23-14-9-15-26(3)19-11-6-5-7-12-19/h8,10,13,16,19,21H,5-7,9,11-12,14-15,17H2,1-4H3,(H2,23,24,27)
InChIKeyCSQQMONNKNYXTR-UHFFFAOYSA-N
MW390.57 g/mol
LogP3.25
Rot. Bonds10

About 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea

1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea (PubChem CID 78879244) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
PubChem CID78879244
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
SMILESCOc1cccc(C(CNC(=O)NCCCN(C)C2CCCCC2)N(C)C)c1
InChIInChI=1S/C22H38N4O2/c1-25(2)21(18-10-8-13-20(16-18)28-4)17-24-22(27)23-14-9-15-26(3)19-11-6-5-7-12-19/h8,10,13,16,19,21H,5-7,9,11-12,14-15,17H2,1-4H3,(H2,23,24,27)
InChIKeyCSQQMONNKNYXTR-UHFFFAOYSA-N
XLogP3.25
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 51186688
2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]acetic acid
CID 43445772
1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 75457805
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 65458499
2-[2-[cyclopentyl(methyl)amino]ethylamino]-1-(3-methoxyphenyl)ethanol
CID 81134315
(2R)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]piperidine-2-carboxamide;dihydrochloride
CID 119830989
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 51291088
N'-cyclopentyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177820
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
methyl 6-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-6-oxohexanoate
CID 99788340
N'-cyclopentyl-N-[1-(3-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 63314663
(2S,4S)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120631312

Frequently Asked Questions

What is the IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea (CID 78879244) is 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea is COc1cccc(C(CNC(=O)NCCCN(C)C2CCCCC2)N(C)C)c1.
What is the InChIKey of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea?
The InChIKey is CSQQMONNKNYXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-25(2)21(18-10-8-13-20(16-18)28-4)17-24-22(27)23-14-9-15-26(3)19-11-6-5-7-12-19/h8,10,13,16,19,21H,5-7,9,11-12,14-15,17H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea?
1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea has a molecular weight of 390.57 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[cyclohexyl(methyl)amino]propyl]-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 78879244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).