1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea

C18H22N2O — CID 100748642

IUPAC1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea
SMILESCCCNC(=O)N[C@@H](c1ccccc1)c1ccccc1C
InChIInChI=1S/C18H22N2O/c1-3-13-19-18(21)20-17(15-10-5-4-6-11-15)16-12-8-7-9-14(16)2/h4-12,17H,3,13H2,1-2H3,(H2,19,20,21)/t17-/m0/s1
InChIKeyQZKLAPVPMSMRQA-KRWDZBQOSA-N
MW282.39 g/mol
LogP3.79
Rot. Bonds5

About 1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea

1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea (PubChem CID 100748642) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea.

Molecular Properties

Compound Name1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea
PubChem CID100748642
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea
SMILESCCCNC(=O)N[C@@H](c1ccccc1)c1ccccc1C
InChIInChI=1S/C18H22N2O/c1-3-13-19-18(21)20-17(15-10-5-4-6-11-15)16-12-8-7-9-14(16)2/h4-12,17H,3,13H2,1-2H3,(H2,19,20,21)/t17-/m0/s1
InChIKeyQZKLAPVPMSMRQA-KRWDZBQOSA-N
XLogP3.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-methylphenyl)-phenylmethyl]-3-propylurea
CID 133230842
[(R)-(2-methylphenyl)-phenylmethyl]urea
CID 870913
1-benzhydryl-3-octadecylurea
CID 142646590
2-methyl-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 100583680
2-methyl-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 28578946
1-(3-methyl-1-phenylbutyl)-3-propylurea
CID 133230839
N-[(R)-(2-methylphenyl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 94018618
2-(4-methylphenyl)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 93487393
1-cyclohexyl-3-[(R)-(2-methylphenyl)-phenylmethyl]urea
CID 100744634
2-chloro-2-(2-methylphenyl)-N-propylacetamide
CID 62224578
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
(2S)-2-(2-methylphenoxy)-N-[(R)-(2-methylphenyl)-phenylmethyl]butanamide
CID 92677761

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea?
The IUPAC name of 1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea (CID 100748642) is 1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea.
What is the SMILES notation for 1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea?
The canonical SMILES for 1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea is CCCNC(=O)N[C@@H](c1ccccc1)c1ccccc1C.
What is the InChIKey of 1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea?
The InChIKey is QZKLAPVPMSMRQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N2O/c1-3-13-19-18(21)20-17(15-10-5-4-6-11-15)16-12-8-7-9-14(16)2/h4-12,17H,3,13H2,1-2H3,(H2,19,20,21)/t17-/m0/s1.
What are the key properties of 1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea?
1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea has a molecular weight of 282.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-methylphenyl)-phenylmethyl]-3-propylurea is sourced from PubChem (CID 100748642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).