1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea

C21H22N2O — CID 102087616

IUPAC1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea
SMILESC[C@@H](c1ccccc1)N(C)C(=O)N(C)c1cccc2ccccc12
InChIInChI=1S/C21H22N2O/c1-16(17-10-5-4-6-11-17)22(2)21(24)23(3)20-15-9-13-18-12-7-8-14-19(18)20/h4-16H,1-3H3/t16-/m0/s1
InChIKeyOMHAYXHNXINYPG-INIZCTEOSA-N
MW318.42 g/mol
LogP5.09
Rot. Bonds3

About 1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea

1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea (PubChem CID 102087616) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea
PubChem CID102087616
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea
SMILESC[C@@H](c1ccccc1)N(C)C(=O)N(C)c1cccc2ccccc12
InChIInChI=1S/C21H22N2O/c1-16(17-10-5-4-6-11-17)22(2)21(24)23(3)20-15-9-13-18-12-7-8-14-19(18)20/h4-16H,1-3H3/t16-/m0/s1
InChIKeyOMHAYXHNXINYPG-INIZCTEOSA-N
XLogP5.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dimethyl-1-naphthalen-1-yl-3-phenylurea
CID 11403549
N-methyl-N-naphthalen-1-ylbenzamide
CID 47382605
methyl(1-phenylethyl)carbamic acid
CID 67062794
2-hydroxy-N-methyl-N-naphthalen-1-ylacetamide
CID 115139787
2-[amino(naphthalen-1-yl)amino]propanoic acid
CID 68905230
N-methyl-N-naphthalen-1-yl-2-oxoacetamide
CID 115166156
3-amino-1-methyl-1-naphthalen-1-ylurea
CID 115192586
2-methyl-3-[naphthalen-1-yl(propan-2-yl)amino]propanoic acid
CID 82318728
3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
CID 69430244
(2R)-2-[naphthalen-1-yl(propyl)amino]propanoic acid
CID 125045111
N-methyl-N-[(1S)-1-phenylethyl]-1-trimethylsilylformamide
CID 102208486
2-[methyl-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoic acid
CID 67597873

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea (CID 102087616) is 1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea is C[C@@H](c1ccccc1)N(C)C(=O)N(C)c1cccc2ccccc12.
What is the InChIKey of 1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea?
The InChIKey is OMHAYXHNXINYPG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O/c1-16(17-10-5-4-6-11-17)22(2)21(24)23(3)20-15-9-13-18-12-7-8-14-19(18)20/h4-16H,1-3H3/t16-/m0/s1.
What are the key properties of 1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea?
1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea has a molecular weight of 318.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 102087616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).