1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea

C20H28N4O — CID 38949413

IUPAC1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H28N4O/c1-22(2)18-10-6-16(7-11-18)14-21-20(25)24(5)15-17-8-12-19(13-9-17)23(3)4/h6-13H,14-15H2,1-5H3,(H,21,25)
InChIKeyYHWRHANXWAUUTF-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.16
Rot. Bonds6

About 1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea

1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea (PubChem CID 38949413) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea
PubChem CID38949413
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H28N4O/c1-22(2)18-10-6-16(7-11-18)14-21-20(25)24(5)15-17-8-12-19(13-9-17)23(3)4/h6-13H,14-15H2,1-5H3,(H,21,25)
InChIKeyYHWRHANXWAUUTF-UHFFFAOYSA-N
XLogP3.16
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 38949614
3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea
CID 24664576
1-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 33253657
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea
CID 86912708
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 62489903
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 24550915
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 60672644
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572
N,N-diethyl-4-[[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 55795743

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The IUPAC name of 1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea (CID 38949413) is 1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The canonical SMILES for 1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea is CN(Cc1ccc(N(C)C)cc1)C(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The InChIKey is YHWRHANXWAUUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-22(2)18-10-6-16(7-11-18)14-21-20(25)24(5)15-17-8-12-19(13-9-17)23(3)4/h6-13H,14-15H2,1-5H3,(H,21,25).
What are the key properties of 1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea has a molecular weight of 340.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 38949413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).