1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea

C16H27N3O2 — CID 111414566

IUPAC1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)NCc1ccc(N(C)C)cc1C
InChIInChI=1S/C16H27N3O2/c1-5-6-15(20)11-18-16(21)17-10-13-7-8-14(19(3)4)9-12(13)2/h7-9,15,20H,5-6,10-11H2,1-4H3,(H2,17,18,21)
InChIKeyNVEXKJOKCCXTQQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.02
Rot. Bonds7

About 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea

1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea (PubChem CID 111414566) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea
PubChem CID111414566
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)NCc1ccc(N(C)C)cc1C
InChIInChI=1S/C16H27N3O2/c1-5-6-15(20)11-18-16(21)17-10-13-7-8-14(19(3)4)9-12(13)2/h7-9,15,20H,5-6,10-11H2,1-4H3,(H2,17,18,21)
InChIKeyNVEXKJOKCCXTQQ-UHFFFAOYSA-N
XLogP2.02
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(1-hydroxybutan-2-yl)urea
CID 111414572
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]urea
CID 75389175
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]urea
CID 111506383
1-[(2,4-dimethylphenyl)methylamino]pentan-2-ol
CID 111118848
4-[(2-hydroxypentylamino)methyl]-3-methylbenzamide
CID 114480836
N-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86956589
N,N,3-trimethyl-4-(methylaminomethyl)aniline
CID 62135688
1-[(2,4-dimethylphenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338177
1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 111976809
1-(2-hydroxypentyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea
CID 111338040
1-(4-bromo-2,6-dimethylphenyl)-3-(2-hydroxypentyl)urea
CID 111431387
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-hydroxypentyl)urea
CID 111338247

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea?
The IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea (CID 111414566) is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea is CCCC(O)CNC(=O)NCc1ccc(N(C)C)cc1C.
What is the InChIKey of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea?
The InChIKey is NVEXKJOKCCXTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-6-15(20)11-18-16(21)17-10-13-7-8-14(19(3)4)9-12(13)2/h7-9,15,20H,5-6,10-11H2,1-4H3,(H2,17,18,21).
What are the key properties of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea?
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea has a molecular weight of 293.41 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(2-hydroxypentyl)urea is sourced from PubChem (CID 111414566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).