1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea

C21H36N4O — CID 125440857

IUPAC1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea
SMILESCc1ccc([C@@H](CNC(=O)N(C)CCN(C)C2CCCC2)N(C)C)cc1
InChIInChI=1S/C21H36N4O/c1-17-10-12-18(13-11-17)20(23(2)3)16-22-21(26)25(5)15-14-24(4)19-8-6-7-9-19/h10-13,19-20H,6-9,14-16H2,1-5H3,(H,22,26)/t20-/m1/s1
InChIKeyREQXSFWEBYKDAV-HXUWFJFHSA-N
MW360.55 g/mol
LogP3.11
Rot. Bonds8

About 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea

1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea (PubChem CID 125440857) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea
PubChem CID125440857
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea
SMILESCc1ccc([C@@H](CNC(=O)N(C)CCN(C)C2CCCC2)N(C)C)cc1
InChIInChI=1S/C21H36N4O/c1-17-10-12-18(13-11-17)20(23(2)3)16-22-21(26)25(5)15-14-24(4)19-8-6-7-9-19/h10-13,19-20H,6-9,14-16H2,1-5H3,(H,22,26)/t20-/m1/s1
InChIKeyREQXSFWEBYKDAV-HXUWFJFHSA-N
XLogP3.11
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea
CID 60597856
3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,1-diethylurea
CID 60597801
3-cyclohexyl-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]propanamide
CID 47082069
3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea
CID 125439891
1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylurea
CID 94214383
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798751
2-amino-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-methylpropanamide
CID 119859431
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119859494
2-[cyclopentyl(methyl)amino]-1-(4-methylphenyl)ethanone
CID 43795211
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443868
(3S)-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-propanoylpiperidine-3-carboxamide
CID 94799885
3-[cycloheptyl(methyl)amino]-1-(4-methylphenyl)propan-1-one
CID 62612486

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea?
The IUPAC name of 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea (CID 125440857) is 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea is Cc1ccc([C@@H](CNC(=O)N(C)CCN(C)C2CCCC2)N(C)C)cc1.
What is the InChIKey of 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea?
The InChIKey is REQXSFWEBYKDAV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H36N4O/c1-17-10-12-18(13-11-17)20(23(2)3)16-22-21(26)25(5)15-14-24(4)19-8-6-7-9-19/h10-13,19-20H,6-9,14-16H2,1-5H3,(H,22,26)/t20-/m1/s1.
What are the key properties of 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea?
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea has a molecular weight of 360.55 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 125440857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).