1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea

C21H29N5O2 — CID 47040157

IUPAC1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
SMILESCc1cccc(OCCNC(=O)NCc2ccnc(N3CCN(C)CC3)c2)c1
InChIInChI=1S/C21H29N5O2/c1-17-4-3-5-19(14-17)28-13-8-23-21(27)24-16-18-6-7-22-20(15-18)26-11-9-25(2)10-12-26/h3-7,14-15H,8-13,16H2,1-2H3,(H2,23,24,27)
InChIKeySWKMBOLRDBGQCD-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.02
Rot. Bonds7

About 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea

1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea (PubChem CID 47040157) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
PubChem CID47040157
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
SMILESCc1cccc(OCCNC(=O)NCc2ccnc(N3CCN(C)CC3)c2)c1
InChIInChI=1S/C21H29N5O2/c1-17-4-3-5-19(14-17)28-13-8-23-21(27)24-16-18-6-7-22-20(15-18)26-11-9-25(2)10-12-26/h3-7,14-15H,8-13,16H2,1-2H3,(H2,23,24,27)
InChIKeySWKMBOLRDBGQCD-UHFFFAOYSA-N
XLogP2.02
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea with MolForge

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Related Compounds

3-(3-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55742598
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111685379
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
5-(2,5-dimethylphenoxy)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]pentanamide
CID 47925567
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
CID 46387376
1-[2-(3-chlorophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112970737
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119901458
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide;trihydrochloride
CID 119901457
1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112972688

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea (CID 47040157) is 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea is Cc1cccc(OCCNC(=O)NCc2ccnc(N3CCN(C)CC3)c2)c1.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea?
The InChIKey is SWKMBOLRDBGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-17-4-3-5-19(14-17)28-13-8-23-21(27)24-16-18-6-7-22-20(15-18)26-11-9-25(2)10-12-26/h3-7,14-15H,8-13,16H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea?
1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea has a molecular weight of 383.50 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 47040157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).