1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea

C22H32N4O — CID 86912708

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)NCC(Cc1ccccc1)N(C)C
InChIInChI=1S/C22H32N4O/c1-24(2)20-13-11-19(12-14-20)17-26(5)22(27)23-16-21(25(3)4)15-18-9-7-6-8-10-18/h6-14,21H,15-17H2,1-5H3,(H,23,27)
InChIKeyKTTKDPNEXRIACO-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.07
Rot. Bonds8

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea

1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea (PubChem CID 86912708) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea
PubChem CID86912708
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)NCC(Cc1ccccc1)N(C)C
InChIInChI=1S/C22H32N4O/c1-24(2)20-13-11-19(12-14-20)17-26(5)22(27)23-16-21(25(3)4)15-18-9-7-6-8-10-18/h6-14,21H,15-17H2,1-5H3,(H,23,27)
InChIKeyKTTKDPNEXRIACO-UHFFFAOYSA-N
XLogP3.07
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.07
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

1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 38949413
N-[2-(dimethylamino)-3-phenylpropyl]-2-methylbutanamide
CID 51075787
N-[2-(dimethylamino)-3-phenylpropyl]-3,3-dimethylbutanamide
CID 47007668
3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea
CID 24664576
5-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82687731
N-[2-(dimethylamino)-3-phenylpropyl]-4-oxo-4-phenylbutanamide
CID 75844778
3-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 52580759
N-[2-(dimethylamino)-3-phenylpropyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51175658
N-[2-(dimethylamino)-3-phenylpropyl]-4-(methylsulfonylmethyl)benzamide
CID 51150482
2,5-dichloro-N-[2-(dimethylamino)-3-phenylpropyl]thiophene-3-carboxamide
CID 51251317
1-benzyl-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678665
1-[2-(dimethylamino)-3-phenylpropyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 78832463

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea (CID 86912708) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea is CN(Cc1ccc(N(C)C)cc1)C(=O)NCC(Cc1ccccc1)N(C)C.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea?
The InChIKey is KTTKDPNEXRIACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-24(2)20-13-11-19(12-14-20)17-26(5)22(27)23-16-21(25(3)4)15-18-9-7-6-8-10-18/h6-14,21H,15-17H2,1-5H3,(H,23,27).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea?
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea has a molecular weight of 368.53 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(dimethylamino)-3-phenylpropyl]-1-methylurea is sourced from PubChem (CID 86912708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).