1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea

C24H35N5O2 — CID 30294175

IUPAC1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1
InChIInChI=1S/C24H35N5O2/c1-5-31-23-9-7-6-8-21(23)26-24(30)25-18-22(29-16-14-28(4)15-17-29)19-10-12-20(13-11-19)27(2)3/h6-13,22H,5,14-18H2,1-4H3,(H2,25,26,30)/t22-/m1/s1
InChIKeyOVDMWXCMWQYSMN-JOCHJYFZSA-N
MW425.58 g/mol
LogP3.26
Rot. Bonds8

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

1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea (PubChem CID 30294175) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea
PubChem CID30294175
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1
InChIInChI=1S/C24H35N5O2/c1-5-31-23-9-7-6-8-21(23)26-24(30)25-18-22(29-16-14-28(4)15-17-29)19-10-12-20(13-11-19)27(2)3/h6-13,22H,5,14-18H2,1-4H3,(H2,25,26,30)/t22-/m1/s1
InChIKeyOVDMWXCMWQYSMN-JOCHJYFZSA-N
XLogP3.26
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(2-ethoxyphenyl)oxamide
CID 43996750
1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea
CID 43956439
1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 51696890
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
1-(3,5-dimethoxyphenyl)-3-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 43957022
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-methylpropanamide
CID 7497230
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738
1-(2-ethoxyphenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 55696370
1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]urea
CID 51696852
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(2-ethoxyphenyl)oxamide
CID 7192247

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea (CID 30294175) is 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1.
What is the InChIKey of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea?
The InChIKey is OVDMWXCMWQYSMN-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-5-31-23-9-7-6-8-21(23)26-24(30)25-18-22(29-16-14-28(4)15-17-29)19-10-12-20(13-11-19)27(2)3/h6-13,22H,5,14-18H2,1-4H3,(H2,25,26,30)/t22-/m1/s1.
What are the key properties of 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea?
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea has a molecular weight of 425.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 30294175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).