1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea

C16H27N3O — CID 61339498

IUPAC1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea
SMILESCCC(C)CN(C)C(=O)Nc1cccc(C(C)NC)c1
InChIInChI=1S/C16H27N3O/c1-6-12(2)11-19(5)16(20)18-15-9-7-8-14(10-15)13(3)17-4/h7-10,12-13,17H,6,11H2,1-5H3,(H,18,20)
InChIKeyGRHAZFRHVCQKEM-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.48
Rot. Bonds6

About 1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea

1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea (PubChem CID 61339498) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea.

Molecular Properties

Compound Name1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea
PubChem CID61339498
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea
SMILESCCC(C)CN(C)C(=O)Nc1cccc(C(C)NC)c1
InChIInChI=1S/C16H27N3O/c1-6-12(2)11-19(5)16(20)18-15-9-7-8-14(10-15)13(3)17-4/h7-10,12-13,17H,6,11H2,1-5H3,(H,18,20)
InChIKeyGRHAZFRHVCQKEM-UHFFFAOYSA-N
XLogP3.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethoxyethyl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 81062754
1-(1-hydroxypropan-2-yl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 104553891
1-(3-methoxypropyl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 63008742
1-(cyclopentylmethyl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 63657389
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]butanamide
CID 43507778
1-(furan-3-ylmethyl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 61426804
1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(thiophen-3-ylmethyl)urea
CID 61340217
N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43200396
1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea
CID 61471463
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(2-methylpropyl)urea
CID 61342222
1-butan-2-yl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 61341261
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]propanamide
CID 43507738

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea?
The IUPAC name of 1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea (CID 61339498) is 1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea.
What is the SMILES notation for 1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea?
The canonical SMILES for 1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea is CCC(C)CN(C)C(=O)Nc1cccc(C(C)NC)c1.
What is the InChIKey of 1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea?
The InChIKey is GRHAZFRHVCQKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-12(2)11-19(5)16(20)18-15-9-7-8-14(10-15)13(3)17-4/h7-10,12-13,17H,6,11H2,1-5H3,(H,18,20).
What are the key properties of 1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea?
1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea has a molecular weight of 277.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea is sourced from PubChem (CID 61339498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).