1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea

C22H23N3O2 — CID 26823664

IUPAC1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea
SMILESCC[C@@]1(C)Cc2ccccc2C(NC(=O)Nc2ccccc2OC)=C1C#N
InChIInChI=1S/C22H23N3O2/c1-4-22(2)13-15-9-5-6-10-16(15)20(17(22)14-23)25-21(26)24-18-11-7-8-12-19(18)27-3/h5-12H,4,13H2,1-3H3,(H2,24,25,26)/t22-/m0/s1
InChIKeyGLQGSDRSPVRWKF-QFIPXVFZSA-N
MW361.45 g/mol
LogP4.72
Rot. Bonds4

About 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea

1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea (PubChem CID 26823664) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea
PubChem CID26823664
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea
SMILESCC[C@@]1(C)Cc2ccccc2C(NC(=O)Nc2ccccc2OC)=C1C#N
InChIInChI=1S/C22H23N3O2/c1-4-22(2)13-15-9-5-6-10-16(15)20(17(22)14-23)25-21(26)24-18-11-7-8-12-19(18)27-3/h5-12H,4,13H2,1-3H3,(H2,24,25,26)/t22-/m0/s1
InChIKeyGLQGSDRSPVRWKF-QFIPXVFZSA-N
XLogP4.72
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea (CID 26823664) is 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea is CC[C@@]1(C)Cc2ccccc2C(NC(=O)Nc2ccccc2OC)=C1C#N.
What is the InChIKey of 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea?
The InChIKey is GLQGSDRSPVRWKF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-22(2)13-15-9-5-6-10-16(15)20(17(22)14-23)25-21(26)24-18-11-7-8-12-19(18)27-3/h5-12H,4,13H2,1-3H3,(H2,24,25,26)/t22-/m0/s1.
What are the key properties of 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea?
1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 361.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-cyano-3-ethyl-3-methyl-4H-naphthalen-1-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 26823664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).