1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea

C13H20N4O2 — CID 139316626

IUPAC1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea
SMILESCNC(=O)NCc1cccc(CNC(=O)N(C)C)c1
InChIInChI=1S/C13H20N4O2/c1-14-12(18)15-8-10-5-4-6-11(7-10)9-16-13(19)17(2)3/h4-7H,8-9H2,1-3H3,(H,16,19)(H2,14,15,18)
InChIKeyOMKYEJMGAVJOCW-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.89
Rot. Bonds4

About 1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea

1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea (PubChem CID 139316626) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea
PubChem CID139316626
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea
SMILESCNC(=O)NCc1cccc(CNC(=O)N(C)C)c1
InChIInChI=1S/C13H20N4O2/c1-14-12(18)15-8-10-5-4-6-11(7-10)9-16-13(19)17(2)3/h4-7H,8-9H2,1-3H3,(H,16,19)(H2,14,15,18)
InChIKeyOMKYEJMGAVJOCW-UHFFFAOYSA-N
XLogP0.89
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-[[3-(methylaminomethyl)phenyl]methyl]urea
CID 23563356
ethane;1-methyl-3-[[3-(methylaminomethyl)phenyl]methyl]urea
CID 142017066
3-[(3-aminophenyl)methyl]-1,1-dimethylurea
CID 79153723
1-methyl-3-[(3-propan-2-ylphenyl)methyl]urea
CID 58988184
1-benzyl-3-methylurea;ethane
CID 90763782
1-amino-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]cyclopentane-1-carboxamide
CID 119334714
1-methyl-3-(pyridin-1-ium-3-ylmethyl)urea
CID 23548385
N,N-dimethyl-3-(methylaminomethyl)benzamide
CID 83814364
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140
1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
CID 159960728
3-[(3-bromophenyl)methyl]-1-ethyl-1-methylurea
CID 78917448
3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,1-dimethylurea
CID 105357649

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea (CID 139316626) is 1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea is CNC(=O)NCc1cccc(CNC(=O)N(C)C)c1.
What is the InChIKey of 1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea?
The InChIKey is OMKYEJMGAVJOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-14-12(18)15-8-10-5-4-6-11(7-10)9-16-13(19)17(2)3/h4-7H,8-9H2,1-3H3,(H,16,19)(H2,14,15,18).
What are the key properties of 1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea?
1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea has a molecular weight of 264.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[3-[(methylcarbamoylamino)methyl]phenyl]methyl]urea is sourced from PubChem (CID 139316626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).