1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea

C16H27N3O — CID 61471463

IUPAC1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea
SMILESCCC(NC(=O)Nc1cccc(C(C)NC)c1)C(C)C
InChIInChI=1S/C16H27N3O/c1-6-15(11(2)3)19-16(20)18-14-9-7-8-13(10-14)12(4)17-5/h7-12,15,17H,6H2,1-5H3,(H2,18,19,20)
InChIKeyCDSCTGPQKRQZGD-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.52
Rot. Bonds6

About 1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea

1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea (PubChem CID 61471463) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea.

Molecular Properties

Compound Name1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea
PubChem CID61471463
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea
SMILESCCC(NC(=O)Nc1cccc(C(C)NC)c1)C(C)C
InChIInChI=1S/C16H27N3O/c1-6-15(11(2)3)19-16(20)18-14-9-7-8-13(10-14)12(4)17-5/h7-12,15,17H,6H2,1-5H3,(H2,18,19,20)
InChIKeyCDSCTGPQKRQZGD-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-yl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 61341261
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]butanamide
CID 43507778
N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43200396
1-[3-[1-(methylamino)ethyl]phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 106283450
1-[3-[1-(ethylamino)ethyl]phenyl]-3-pentan-3-ylurea
CID 61340352
1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]-1-(2-methylbutyl)urea
CID 61339498
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]propanamide
CID 43507738
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]pentanamide
CID 43507752
2-[[3-[1-(ethylamino)ethyl]phenyl]carbamoylamino]-N-methylpropanamide
CID 61466725
2-ethoxy-N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43507750
1-(1-hydroxypropan-2-yl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 104553891
1-(2-hydroxycyclohexyl)-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 62359300

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea?
The IUPAC name of 1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea (CID 61471463) is 1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea.
What is the SMILES notation for 1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea?
The canonical SMILES for 1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea is CCC(NC(=O)Nc1cccc(C(C)NC)c1)C(C)C.
What is the InChIKey of 1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea?
The InChIKey is CDSCTGPQKRQZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-15(11(2)3)19-16(20)18-14-9-7-8-13(10-14)12(4)17-5/h7-12,15,17H,6H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea?
1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea has a molecular weight of 277.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(methylamino)ethyl]phenyl]-3-(2-methylpentan-3-yl)urea is sourced from PubChem (CID 61471463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).