1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea

C22H40N4O2 — CID 102018358

IUPAC1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea
SMILESC=CCCCCCCCCNC(=O)N[C@@H]1CCCC[C@H]1NC(=O)NCCC=C
InChIInChI=1S/C22H40N4O2/c1-3-5-7-8-9-10-11-14-18-24-22(28)26-20-16-13-12-15-19(20)25-21(27)23-17-6-4-2/h3-4,19-20H,1-2,5-18H2,(H2,23,25,27)(H2,24,26,28)/t19-,20-/m1/s1
InChIKeyCHZIIBAOBCNBSD-WOJBJXKFSA-N
MW392.59 g/mol
LogP4.39
Rot. Bonds14

About 1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea

1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea (PubChem CID 102018358) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea.

Molecular Properties

Compound Name1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea
PubChem CID102018358
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea
SMILESC=CCCCCCCCCNC(=O)N[C@@H]1CCCC[C@H]1NC(=O)NCCC=C
InChIInChI=1S/C22H40N4O2/c1-3-5-7-8-9-10-11-14-18-24-22(28)26-20-16-13-12-15-19(20)25-21(27)23-17-6-4-2/h3-4,19-20H,1-2,5-18H2,(H2,23,25,27)(H2,24,26,28)/t19-,20-/m1/s1
InChIKeyCHZIIBAOBCNBSD-WOJBJXKFSA-N
XLogP4.39
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
1-(10-pyridin-1-ium-1-yldecyl)-3-[(1R,2R)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)cyclohexyl]urea
CID 102441197
1-hex-5-enyl-3-methylurea
CID 171623663
[2-(hept-6-enylamino)cyclohexyl]methanol
CID 107167051
1-(hept-6-enylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 107006348
(4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate
CID 159507156
2-heptyl-N-[(1R,2R)-2-(undec-10-enoylamino)cyclohexyl]undecanamide
CID 122377021
4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid
CID 122016567
6-[(2-ethylcyclohexyl)carbamoylamino]hexanoic acid
CID 61468058
1-(2-but-3-enoxyethyl)-3-cyclopentylurea
CID 103853130
1-(2-hydroxycyclohexyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 110933278
1-butyl-3-(2-ethylcyclohexyl)urea
CID 115582575

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea?
The IUPAC name of 1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea (CID 102018358) is 1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea.
What is the SMILES notation for 1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea?
The canonical SMILES for 1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea is C=CCCCCCCCCNC(=O)N[C@@H]1CCCC[C@H]1NC(=O)NCCC=C.
What is the InChIKey of 1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea?
The InChIKey is CHZIIBAOBCNBSD-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H40N4O2/c1-3-5-7-8-9-10-11-14-18-24-22(28)26-20-16-13-12-15-19(20)25-21(27)23-17-6-4-2/h3-4,19-20H,1-2,5-18H2,(H2,23,25,27)(H2,24,26,28)/t19-,20-/m1/s1.
What are the key properties of 1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea?
1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea has a molecular weight of 392.59 g/mol, XLogP of 4.39, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-[(1R,2R)-2-(dec-9-enylcarbamoylamino)cyclohexyl]urea is sourced from PubChem (CID 102018358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).