1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea

C29H36FN5O3 — CID 155555060

IUPAC1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
SMILESCOc1cccc(CN(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c2ccc(F)cc2)c1
InChIInChI=1S/C29H36FN5O3/c1-37-26-8-5-7-23(21-26)22-35(25-13-11-24(30)12-14-25)32-29(36)31-15-6-16-33-17-19-34(20-18-33)27-9-3-4-10-28(27)38-2/h3-5,7-14,21H,6,15-20,22H2,1-2H3,(H2,31,32,36)
InChIKeyLNBKOOVQBZWETK-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.28
Rot. Bonds11

About 1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea

1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea (PubChem CID 155555060) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
PubChem CID155555060
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Name1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
SMILESCOc1cccc(CN(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c2ccc(F)cc2)c1
InChIInChI=1S/C29H36FN5O3/c1-37-26-8-5-7-23(21-26)22-35(25-13-11-24(30)12-14-25)32-29(36)31-15-6-16-33-17-19-34(20-18-33)27-9-3-4-10-28(27)38-2/h3-5,7-14,21H,6,15-20,22H2,1-2H3,(H2,31,32,36)
InChIKeyLNBKOOVQBZWETK-UHFFFAOYSA-N
XLogP4.28
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
The IUPAC name of 1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea (CID 155555060) is 1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea is COc1cccc(CN(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
The InChIKey is LNBKOOVQBZWETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-37-26-8-5-7-23(21-26)22-35(25-13-11-24(30)12-14-25)32-29(36)31-15-6-16-33-17-19-34(20-18-33)27-9-3-4-10-28(27)38-2/h3-5,7-14,21H,6,15-20,22H2,1-2H3,(H2,31,32,36).
What are the key properties of 1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea has a molecular weight of 521.64 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-N-[(3-methoxyphenyl)methyl]anilino]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea is sourced from PubChem (CID 155555060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).