1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea

C22H44N4O2 — CID 10200800

IUPAC1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
SMILESCCCCCCCCNC(=O)NC1CCC(NC(=O)NCCCCCC)CC1
InChIInChI=1S/C22H44N4O2/c1-3-5-7-9-10-12-18-24-22(28)26-20-15-13-19(14-16-20)25-21(27)23-17-11-8-6-4-2/h19-20H,3-18H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyYUKVDDFWIPECKY-UHFFFAOYSA-N
MW396.62 g/mol
LogP4.84
Rot. Bonds14

About 1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea

1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea (PubChem CID 10200800) has the molecular formula C22H44N4O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
PubChem CID10200800
Molecular FormulaC22H44N4O2
Molecular Weight396.62 g/mol
Exact Mass396.35
IUPAC Name1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
SMILESCCCCCCCCNC(=O)NC1CCC(NC(=O)NCCCCCC)CC1
InChIInChI=1S/C22H44N4O2/c1-3-5-7-9-10-12-18-24-22(28)26-20-15-13-19(14-16-20)25-21(27)23-17-11-8-6-4-2/h19-20H,3-18H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyYUKVDDFWIPECKY-UHFFFAOYSA-N
XLogP4.84
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(4-ethylcyclohexyl)urea
CID 78894754
1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
1-heptyl-3-piperidin-3-ylurea
CID 142180143
1-butyl-3-(1,1-dioxothian-4-yl)urea
CID 115585815
1-butyl-3-(3-methoxycyclopentyl)urea
CID 103082290
1-butyl-3-octylurea
CID 17269600
N-cyclopropyl-3-(octylamino)propanamide
CID 79393740
1-cyclopentyl-3-propylurea
CID 14343339
1-cyclopropyl-3-(4,4-dimethylpentyl)urea
CID 110617831
1-propyl-3-tridecylurea
CID 10934987
1-cyclopropyl-3-pentylthiourea
CID 19650722
methyl 2-[4-(hexylcarbamoylamino)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 69151123

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea?
The IUPAC name of 1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea (CID 10200800) is 1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea.
What is the SMILES notation for 1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea?
The canonical SMILES for 1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea is CCCCCCCCNC(=O)NC1CCC(NC(=O)NCCCCCC)CC1.
What is the InChIKey of 1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea?
The InChIKey is YUKVDDFWIPECKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2/c1-3-5-7-9-10-12-18-24-22(28)26-20-15-13-19(14-16-20)25-21(27)23-17-11-8-6-4-2/h19-20H,3-18H2,1-2H3,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea?
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea has a molecular weight of 396.62 g/mol, XLogP of 4.84, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea is sourced from PubChem (CID 10200800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).