3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea

C17H29N3O — CID 52505037

IUPAC3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea
SMILESCC(C)C[C@H](C)N(C)C(=O)NCc1cccc(N(C)C)c1
InChIInChI=1S/C17H29N3O/c1-13(2)10-14(3)20(6)17(21)18-12-15-8-7-9-16(11-15)19(4)5/h7-9,11,13-14H,10,12H2,1-6H3,(H,18,21)/t14-/m0/s1
InChIKeyXJKMUBAHTAWMSI-AWEZNQCLSA-N
MW291.44 g/mol
LogP3.33
Rot. Bonds6

About 3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea

3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea (PubChem CID 52505037) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea.

Molecular Properties

Compound Name3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea
PubChem CID52505037
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea
SMILESCC(C)C[C@H](C)N(C)C(=O)NCc1cccc(N(C)C)c1
InChIInChI=1S/C17H29N3O/c1-13(2)10-14(3)20(6)17(21)18-12-15-8-7-9-16(11-15)19(4)5/h7-9,11,13-14H,10,12H2,1-6H3,(H,18,21)/t14-/m0/s1
InChIKeyXJKMUBAHTAWMSI-AWEZNQCLSA-N
XLogP3.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 110470657
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1-[[3-(dimethylamino)phenyl]methyl]-3-phenylurea
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N-[[3-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
CID 110472543
N-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86935244
(2S)-2-(benzenesulfonamido)-N-[[3-(dimethylamino)phenyl]methyl]propanamide
CID 60608615
N-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 110470852
N-[[3-(dimethylamino)phenyl]methyl]-2-(1H-indol-3-yl)acetamide
CID 47088608
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204582
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204581
3-[(3-bromophenyl)methyl]-1-ethyl-1-methylurea
CID 78917448

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea?
The IUPAC name of 3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea (CID 52505037) is 3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea.
What is the SMILES notation for 3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea?
The canonical SMILES for 3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea is CC(C)C[C@H](C)N(C)C(=O)NCc1cccc(N(C)C)c1.
What is the InChIKey of 3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea?
The InChIKey is XJKMUBAHTAWMSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29N3O/c1-13(2)10-14(3)20(6)17(21)18-12-15-8-7-9-16(11-15)19(4)5/h7-9,11,13-14H,10,12H2,1-6H3,(H,18,21)/t14-/m0/s1.
What are the key properties of 3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea?
3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea has a molecular weight of 291.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)phenyl]methyl]-1-methyl-1-[(2S)-4-methylpentan-2-yl]urea is sourced from PubChem (CID 52505037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).