1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea

C19H24N2O2 — CID 124614578

IUPAC1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea
SMILESC[C@H](NC(=O)N[C@H]1CCCOCC1)c1ccc2ccccc2c1
InChIInChI=1S/C19H24N2O2/c1-14(16-9-8-15-5-2-3-6-17(15)13-16)20-19(22)21-18-7-4-11-23-12-10-18/h2-3,5-6,8-9,13-14,18H,4,7,10-12H2,1H3,(H2,20,21,22)/t14-,18-/m0/s1
InChIKeyMOHPIDQQANGCNS-KSSFIOAISA-N
MW312.41 g/mol
LogP3.77
Rot. Bonds3

About 1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea

1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea (PubChem CID 124614578) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea
PubChem CID124614578
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea
SMILESC[C@H](NC(=O)N[C@H]1CCCOCC1)c1ccc2ccccc2c1
InChIInChI=1S/C19H24N2O2/c1-14(16-9-8-15-5-2-3-6-17(15)13-16)20-19(22)21-18-7-4-11-23-12-10-18/h2-3,5-6,8-9,13-14,18H,4,7,10-12H2,1H3,(H2,20,21,22)/t14-,18-/m0/s1
InChIKeyMOHPIDQQANGCNS-KSSFIOAISA-N
XLogP3.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea?
The IUPAC name of 1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea (CID 124614578) is 1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea.
What is the SMILES notation for 1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea?
The canonical SMILES for 1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea is C[C@H](NC(=O)N[C@H]1CCCOCC1)c1ccc2ccccc2c1.
What is the InChIKey of 1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea?
The InChIKey is MOHPIDQQANGCNS-KSSFIOAISA-N. The full InChI is InChI=1S/C19H24N2O2/c1-14(16-9-8-15-5-2-3-6-17(15)13-16)20-19(22)21-18-7-4-11-23-12-10-18/h2-3,5-6,8-9,13-14,18H,4,7,10-12H2,1H3,(H2,20,21,22)/t14-,18-/m0/s1.
What are the key properties of 1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea?
1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea has a molecular weight of 312.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-naphthalen-2-ylethyl]-3-[(4S)-oxepan-4-yl]urea is sourced from PubChem (CID 124614578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).