1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea

C18H24N2O2 — CID 94799385

IUPAC1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)NC[C@@H]1CCCOC1
InChIInChI=1S/C18H24N2O2/c1-3-10-20(13-16-8-6-15(2)7-9-16)18(21)19-12-17-5-4-11-22-14-17/h1,6-9,17H,4-5,10-14H2,2H3,(H,19,21)/t17-/m0/s1
InChIKeyFBVLIPVRDJXMHF-KRWDZBQOSA-N
MW300.40 g/mol
LogP2.57
Rot. Bonds5

About 1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea

1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea (PubChem CID 94799385) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea
PubChem CID94799385
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)NC[C@@H]1CCCOC1
InChIInChI=1S/C18H24N2O2/c1-3-10-20(13-16-8-6-15(2)7-9-16)18(21)19-12-17-5-4-11-22-14-17/h1,6-9,17H,4-5,10-14H2,2H3,(H,19,21)/t17-/m0/s1
InChIKeyFBVLIPVRDJXMHF-KRWDZBQOSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea (CID 94799385) is 1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea is C#CCN(Cc1ccc(C)cc1)C(=O)NC[C@@H]1CCCOC1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea?
The InChIKey is FBVLIPVRDJXMHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-10-20(13-16-8-6-15(2)7-9-16)18(21)19-12-17-5-4-11-22-14-17/h1,6-9,17H,4-5,10-14H2,2H3,(H,19,21)/t17-/m0/s1.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea?
1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea has a molecular weight of 300.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[[(3S)-oxan-3-yl]methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 94799385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).