1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea

C13H17N3O2 — CID 51957413

IUPAC1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@@H](C)C#N)cc1
InChIInChI=1S/C13H17N3O2/c1-10(8-14)9-16(2)13(17)15-11-4-6-12(18-3)7-5-11/h4-7,10H,9H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKeyGGDNEQFHSAUIRG-JTQLQIEISA-N
MW247.30 g/mol
LogP2.32
Rot. Bonds4

About 1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea

1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 51957413) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
PubChem CID51957413
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@@H](C)C#N)cc1
InChIInChI=1S/C13H17N3O2/c1-10(8-14)9-16(2)13(17)15-11-4-6-12(18-3)7-5-11/h4-7,10H,9H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKeyGGDNEQFHSAUIRG-JTQLQIEISA-N
XLogP2.32
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-cyanopropyl(methyl)amino]-N-(4-methoxyphenyl)acetamide
CID 47117936
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
CID 54946123
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea
CID 54991623
1-(2-amino-3-methoxypropyl)-3-(4-methoxyphenyl)-1-methylurea
CID 63765403
3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea
CID 54990972
1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea
CID 51050088
N-(2-cyanopropyl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 47402310
[(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8817086
1-[(Z)-4-aminobut-2-enyl]-3-(4-methoxyphenyl)-1-methylurea
CID 142437144
3-(4-aminophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 61418141
1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-sulfanylurea
CID 87927226
1-[(2S,3R)-2,3-dihydroxy-4-[(2S)-2-[(1S)-1-methoxyethyl]azetidin-1-yl]butyl]-3-(4-methoxyphenyl)-1-methylurea
CID 170099393

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea (CID 51957413) is 1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@@H](C)C#N)cc1.
What is the InChIKey of 1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is GGDNEQFHSAUIRG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(8-14)9-16(2)13(17)15-11-4-6-12(18-3)7-5-11/h4-7,10H,9H2,1-3H3,(H,15,17)/t10-/m0/s1.
What are the key properties of 1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea?
1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 247.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 51957413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).