1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea

C21H26N4O — CID 86870820

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea
SMILESCN(C)c1ccc(CCCNC(=O)NCc2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H26N4O/c1-25(2)19-11-9-16(10-12-19)6-5-13-22-21(26)23-15-18-14-17-7-3-4-8-20(17)24-18/h3-4,7-12,14,24H,5-6,13,15H2,1-2H3,(H2,22,23,26)
InChIKeyYUONFZVXHZRJFH-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.67
Rot. Bonds7

About 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea

1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea (PubChem CID 86870820) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea
PubChem CID86870820
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea
SMILESCN(C)c1ccc(CCCNC(=O)NCc2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H26N4O/c1-25(2)19-11-9-16(10-12-19)6-5-13-22-21(26)23-15-18-14-17-7-3-4-8-20(17)24-18/h3-4,7-12,14,24H,5-6,13,15H2,1-2H3,(H2,22,23,26)
InChIKeyYUONFZVXHZRJFH-UHFFFAOYSA-N
XLogP3.67
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924358
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376
1H-indol-2-ylmethylcarbamic acid
CID 68691362
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104065
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(2-fluorophenyl)urea
CID 38887391
1-(1H-indol-5-ylmethyl)-3-(3-phenylpropyl)urea
CID 118398454
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea
CID 111505462
1-[2-(1H-indol-2-yl)ethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 71913118
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(methoxymethyl)phenyl]urea
CID 86989236
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(1H-indol-2-ylmethyl)urea
CID 51128772
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea
CID 52546228

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea (CID 86870820) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea is CN(C)c1ccc(CCCNC(=O)NCc2cc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea?
The InChIKey is YUONFZVXHZRJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-25(2)19-11-9-16(10-12-19)6-5-13-22-21(26)23-15-18-14-17-7-3-4-8-20(17)24-18/h3-4,7-12,14,24H,5-6,13,15H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea?
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea has a molecular weight of 350.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1H-indol-2-ylmethyl)urea is sourced from PubChem (CID 86870820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).