1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea

C18H27N3O — CID 90396950

IUPAC1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea
SMILESCCNC(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C18H27N3O/c1-2-19-18(22)21-15-10-8-14(9-11-15)20-17-12-16(17)13-6-4-3-5-7-13/h3-7,14-17,20H,2,8-12H2,1H3,(H2,19,21,22)/t14?,15?,16-,17+/m1/s1
InChIKeyDKSPTOGWVCYBTE-BACDZXNISA-N
MW301.43 g/mol
LogP2.76
Rot. Bonds5

About 1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea

1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea (PubChem CID 90396950) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea
PubChem CID90396950
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea
SMILESCCNC(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C18H27N3O/c1-2-19-18(22)21-15-10-8-14(9-11-15)20-17-12-16(17)13-6-4-3-5-7-13/h3-7,14-17,20H,2,8-12H2,1H3,(H2,19,21,22)/t14?,15?,16-,17+/m1/s1
InChIKeyDKSPTOGWVCYBTE-BACDZXNISA-N
XLogP2.76
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea?
The IUPAC name of 1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea (CID 90396950) is 1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea is CCNC(=O)NC1CCC(N[C@H]2C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea?
The InChIKey is DKSPTOGWVCYBTE-BACDZXNISA-N. The full InChI is InChI=1S/C18H27N3O/c1-2-19-18(22)21-15-10-8-14(9-11-15)20-17-12-16(17)13-6-4-3-5-7-13/h3-7,14-17,20H,2,8-12H2,1H3,(H2,19,21,22)/t14?,15?,16-,17+/m1/s1.
What are the key properties of 1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea?
1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea has a molecular weight of 301.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]cyclohexyl]urea is sourced from PubChem (CID 90396950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).