1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea

C18H37N3O2 — CID 15735081

IUPAC1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea
SMILESCCNC(=O)NC[C@@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(C)C
InChIInChI=1S/C18H37N3O2/c1-4-20-18(23)21-12-15(13(2)3)11-17(22)16(19)10-14-8-6-5-7-9-14/h13-17,22H,4-12,19H2,1-3H3,(H2,20,21,23)/t15-,16+,17+/m1/s1
InChIKeyRVBGNBQMUONDQX-IKGGRYGDSA-N
MW327.51 g/mol
LogP2.63
Rot. Bonds9

About 1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea

1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea (PubChem CID 15735081) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is 1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea.

Molecular Properties

Compound Name1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea
PubChem CID15735081
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Name1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea
SMILESCCNC(=O)NC[C@@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(C)C
InChIInChI=1S/C18H37N3O2/c1-4-20-18(23)21-12-15(13(2)3)11-17(22)16(19)10-14-8-6-5-7-9-14/h13-17,22H,4-12,19H2,1-3H3,(H2,20,21,23)/t15-,16+,17+/m1/s1
InChIKeyRVBGNBQMUONDQX-IKGGRYGDSA-N
XLogP2.63
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea?
The IUPAC name of 1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea (CID 15735081) is 1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea.
What is the SMILES notation for 1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea?
The canonical SMILES for 1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea is CCNC(=O)NC[C@@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(C)C.
What is the InChIKey of 1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea?
The InChIKey is RVBGNBQMUONDQX-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-4-20-18(23)21-12-15(13(2)3)11-17(22)16(19)10-14-8-6-5-7-9-14/h13-17,22H,4-12,19H2,1-3H3,(H2,20,21,23)/t15-,16+,17+/m1/s1.
What are the key properties of 1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea?
1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea has a molecular weight of 327.51 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexyl]-3-ethylurea is sourced from PubChem (CID 15735081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).