1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea

C15H31N3O2 — CID 15735047

IUPAC1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea
SMILESCCNC(=O)NCCC[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C15H31N3O2/c1-2-17-15(20)18-10-6-9-14(19)13(16)11-12-7-4-3-5-8-12/h12-14,19H,2-11,16H2,1H3,(H2,17,18,20)/t13-,14-/m0/s1
InChIKeyMHQMHDDPWCHWSB-KBPBESRZSA-N
MW285.43 g/mol
LogP1.74
Rot. Bonds8

About 1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea

1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea (PubChem CID 15735047) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea.

Molecular Properties

Compound Name1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea
PubChem CID15735047
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea
SMILESCCNC(=O)NCCC[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C15H31N3O2/c1-2-17-15(20)18-10-6-9-14(19)13(16)11-12-7-4-3-5-8-12/h12-14,19H,2-11,16H2,1H3,(H2,17,18,20)/t13-,14-/m0/s1
InChIKeyMHQMHDDPWCHWSB-KBPBESRZSA-N
XLogP1.74
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea?
The IUPAC name of 1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea (CID 15735047) is 1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea.
What is the SMILES notation for 1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea?
The canonical SMILES for 1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea is CCNC(=O)NCCC[C@H](O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of 1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea?
The InChIKey is MHQMHDDPWCHWSB-KBPBESRZSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-2-17-15(20)18-10-6-9-14(19)13(16)11-12-7-4-3-5-8-12/h12-14,19H,2-11,16H2,1H3,(H2,17,18,20)/t13-,14-/m0/s1.
What are the key properties of 1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea?
1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea has a molecular weight of 285.43 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-amino-6-cyclohexyl-4-hydroxyhexyl]-3-ethylurea is sourced from PubChem (CID 15735047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).