1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea

C24H35N5O3 — CID 43957030

IUPAC1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCOc1ccc(NC(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C24H35N5O3/c1-27(2)19-8-6-18(7-9-19)22(29-14-12-28(3)13-15-29)17-25-24(30)26-21-11-10-20(31-4)16-23(21)32-5/h6-11,16,22H,12-15,17H2,1-5H3,(H2,25,26,30)
InChIKeyFDGXZJWRNDLDTN-UHFFFAOYSA-N
MW441.58 g/mol
LogP2.88
Rot. Bonds8

About 1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea

1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 43957030) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID43957030
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCOc1ccc(NC(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C24H35N5O3/c1-27(2)19-8-6-18(7-9-19)22(29-14-12-28(3)13-15-29)17-25-24(30)26-21-11-10-20(31-4)16-23(21)32-5/h6-11,16,22H,12-15,17H2,1-5H3,(H2,25,26,30)
InChIKeyFDGXZJWRNDLDTN-UHFFFAOYSA-N
XLogP2.88
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,5-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 43957022
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea
CID 30294175
1-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 30293942
1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 43956388
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-methylpropanamide
CID 7497230
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 16803372
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide
CID 43996750
N'-(2,4-dimethoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948022
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
N'-(2,4-dimethylphenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670143
N'-(2,4-dimethylphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670141
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylphenyl)urea
CID 16803373

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea (CID 43957030) is 1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea is COc1ccc(NC(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(C)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is FDGXZJWRNDLDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-27(2)19-8-6-18(7-9-19)22(29-14-12-28(3)13-15-29)17-25-24(30)26-21-11-10-20(31-4)16-23(21)32-5/h6-11,16,22H,12-15,17H2,1-5H3,(H2,25,26,30).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea?
1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 441.58 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 43957030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).