1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea

C25H40N6O3 — CID 166632512

IUPAC1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea
SMILESCOc1cc(N(C(=O)NCCCn2cncc2C)C(C)C)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C25H40N6O3/c1-20(2)31(25(32)27-9-6-10-30-19-26-18-21(30)3)22-7-8-23(24(17-22)33-5)34-16-15-29-13-11-28(4)12-14-29/h7-8,17-20H,6,9-16H2,1-5H3,(H,27,32)
InChIKeyMRULLPVKCSWFJO-UHFFFAOYSA-N
MW472.63 g/mol
LogP2.84
Rot. Bonds11

About 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea

1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea (PubChem CID 166632512) has the molecular formula C25H40N6O3 and a molecular weight of 472.63 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-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea
PubChem CID166632512
Molecular FormulaC25H40N6O3
Molecular Weight472.63 g/mol
Exact Mass472.32
IUPAC Name1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea
SMILESCOc1cc(N(C(=O)NCCCn2cncc2C)C(C)C)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C25H40N6O3/c1-20(2)31(25(32)27-9-6-10-30-19-26-18-21(30)3)22-7-8-23(24(17-22)33-5)34-16-15-29-13-11-28(4)12-14-29/h7-8,17-20H,6,9-16H2,1-5H3,(H,27,32)
InChIKeyMRULLPVKCSWFJO-UHFFFAOYSA-N
XLogP2.84
TPSA75.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-propan-2-ylurea?
The IUPAC name of 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea (CID 166632512) is 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea.
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-propan-2-ylurea?
The canonical SMILES for 1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea is COc1cc(N(C(=O)NCCCn2cncc2C)C(C)C)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-propan-2-ylurea?
The InChIKey is MRULLPVKCSWFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O3/c1-20(2)31(25(32)27-9-6-10-30-19-26-18-21(30)3)22-7-8-23(24(17-22)33-5)34-16-15-29-13-11-28(4)12-14-29/h7-8,17-20H,6,9-16H2,1-5H3,(H,27,32).
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-propan-2-ylurea?
1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-propan-2-ylurea has a molecular weight of 472.63 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-propan-2-ylurea is sourced from PubChem (CID 166632512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).