1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea

C28H39N7O3 — CID 166626270

IUPAC1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(N(Cc2cccnc2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C28H39N7O3/c1-23-19-30-22-34(23)11-5-10-31-28(36)35(21-24-6-4-9-29-20-24)25-7-8-26(27(18-25)37-3)38-17-16-33-14-12-32(2)13-15-33/h4,6-9,18-20,22H,5,10-17,21H2,1-3H3,(H,31,36)
InChIKeySQKLIORTIHVCKO-UHFFFAOYSA-N
MW521.67 g/mol
LogP3.03
Rot. Bonds12

About 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea

1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 166626270) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea
PubChem CID166626270
Molecular FormulaC28H39N7O3
Molecular Weight521.67 g/mol
Exact Mass521.31
IUPAC Name1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(N(Cc2cccnc2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C28H39N7O3/c1-23-19-30-22-34(23)11-5-10-31-28(36)35(21-24-6-4-9-29-20-24)25-7-8-26(27(18-25)37-3)38-17-16-33-14-12-32(2)13-15-33/h4,6-9,18-20,22H,5,10-17,21H2,1-3H3,(H,31,36)
InChIKeySQKLIORTIHVCKO-UHFFFAOYSA-N
XLogP3.03
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea (CID 166626270) is 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea is COc1cc(N(Cc2cccnc2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1.
What is the InChIKey of 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is SQKLIORTIHVCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-23-19-30-22-34(23)11-5-10-31-28(36)35(21-24-6-4-9-29-20-24)25-7-8-26(27(18-25)37-3)38-17-16-33-14-12-32(2)13-15-33/h4,6-9,18-20,22H,5,10-17,21H2,1-3H3,(H,31,36).
What are the key properties of 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea?
1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 521.67 g/mol, XLogP of 3.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 166626270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).