1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea

C16H27N3O — CID 64598884

IUPAC1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
SMILESCNC(C)c1ccc(NC(=O)NCC(C)C(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-11(2)12(3)10-18-16(20)19-15-8-6-14(7-9-15)13(4)17-5/h6-9,11-13,17H,10H2,1-5H3,(H2,18,19,20)
InChIKeyKXUFQDKIIFZPBE-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.38
Rot. Bonds6

About 1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea

1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea (PubChem CID 64598884) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
PubChem CID64598884
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
SMILESCNC(C)c1ccc(NC(=O)NCC(C)C(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-11(2)12(3)10-18-16(20)19-15-8-6-14(7-9-15)13(4)17-5/h6-9,11-13,17H,10H2,1-5H3,(H2,18,19,20)
InChIKeyKXUFQDKIIFZPBE-UHFFFAOYSA-N
XLogP3.38
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-dimethylpropyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341881
N-ethyl-2-[[4-[1-(methylamino)ethyl]phenyl]carbamoylamino]acetamide
CID 61341674
1-(cyclohexylmethyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341492
N-[4-[1-(methylamino)ethyl]phenyl]propanamide
CID 43507580
1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylfuran-2-yl)methyl]urea
CID 62524269
1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 62056596
N-cyclopropyl-2-[[4-[1-(methylamino)ethyl]phenyl]carbamoylamino]acetamide
CID 61340222
1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 106407539
1-[4-[1-(methylamino)ethyl]phenyl]-3-(2-pyrazol-1-ylethyl)urea
CID 61461497
1-[2-(1H-imidazol-5-yl)ethyl]-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 65231540
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
1,1-diethyl-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341996

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea?
The IUPAC name of 1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea (CID 64598884) is 1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea.
What is the SMILES notation for 1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea?
The canonical SMILES for 1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea is CNC(C)c1ccc(NC(=O)NCC(C)C(C)C)cc1.
What is the InChIKey of 1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea?
The InChIKey is KXUFQDKIIFZPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-11(2)12(3)10-18-16(20)19-15-8-6-14(7-9-15)13(4)17-5/h6-9,11-13,17H,10H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea?
1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea has a molecular weight of 277.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea is sourced from PubChem (CID 64598884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).