1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea

C22H41N3O2 — CID 135213854

IUPAC1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea
SMILESO=C(NCCC1CCCCC1)NC[C@H](CC1CCC(O)CC1)NCC1CC1
InChIInChI=1S/C22H41N3O2/c26-21-10-8-18(9-11-21)14-20(24-15-19-6-7-19)16-25-22(27)23-13-12-17-4-2-1-3-5-17/h17-21,24,26H,1-16H2,(H2,23,25,27)/t18?,20-,21?/m0/s1
InChIKeyQJXVZEKEXRHHMV-CKHPTIKVSA-N
MW379.59 g/mol
LogP3.57
Rot. Bonds10

About 1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea

1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea (PubChem CID 135213854) has the molecular formula C22H41N3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea
PubChem CID135213854
Molecular FormulaC22H41N3O2
Molecular Weight379.59 g/mol
Exact Mass379.32
IUPAC Name1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea
SMILESO=C(NCCC1CCCCC1)NC[C@H](CC1CCC(O)CC1)NCC1CC1
InChIInChI=1S/C22H41N3O2/c26-21-10-8-18(9-11-21)14-20(24-15-19-6-7-19)16-25-22(27)23-13-12-17-4-2-1-3-5-17/h17-21,24,26H,1-16H2,(H2,23,25,27)/t18?,20-,21?/m0/s1
InChIKeyQJXVZEKEXRHHMV-CKHPTIKVSA-N
XLogP3.57
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclohexylethyl)-3-[[(1S,3R)-3-hydroxycyclopentyl]methyl]urea
CID 99858704
1,3-bis(2-cyclopropylethyl)urea
CID 68635931
tert-butyl N-[2-(cyclohexylmethylamino)butyl]carbamate
CID 107250927
1-(2-cyclohexylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 86811886
1-(2-cyclopentylethyl)-3-(2-methyl-3-piperidin-1-ylpropyl)urea
CID 55933177
1-(cyclobutylmethyl)-3-(cyclohexylmethyl)urea
CID 155200065
1-(2-cyclobutylethyl)-3-propylurea
CID 115686559
3-[(2-cyclohexylethylamino)methyl]cyclopentan-1-ol
CID 103529231
N-(2-cyclohexylethyl)-2-methyl-3-(methylamino)propanamide
CID 79195699
1-(2-cyclopropylethyl)-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 97079352
(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid
CID 61206115
(2S)-3-(3-cyclopentylpropylcarbamoylamino)-2-hydroxypropanoic acid
CID 114136387

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea?
The IUPAC name of 1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea (CID 135213854) is 1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea.
What is the SMILES notation for 1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea?
The canonical SMILES for 1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea is O=C(NCCC1CCCCC1)NC[C@H](CC1CCC(O)CC1)NCC1CC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea?
The InChIKey is QJXVZEKEXRHHMV-CKHPTIKVSA-N. The full InChI is InChI=1S/C22H41N3O2/c26-21-10-8-18(9-11-21)14-20(24-15-19-6-7-19)16-25-22(27)23-13-12-17-4-2-1-3-5-17/h17-21,24,26H,1-16H2,(H2,23,25,27)/t18?,20-,21?/m0/s1.
What are the key properties of 1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea?
1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea has a molecular weight of 379.59 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-3-[(2S)-2-(cyclopropylmethylamino)-3-(4-hydroxycyclohexyl)propyl]urea is sourced from PubChem (CID 135213854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).