1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea

C25H26FN5O2 — CID 10388923

IUPAC1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea
SMILESNCc1cccc(N(NC(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C25H26FN5O2/c26-19-7-11-22(12-8-19)31(23-5-3-4-18(16-23)17-27)29-25(33)28-20-9-13-21(14-10-20)30-15-2-1-6-24(30)32/h3-5,7-14,16H,1-2,6,15,17,27H2,(H2,28,29,33)
InChIKeyRZMJGKMJOQOBCC-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.68
Rot. Bonds6

About 1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea

1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea (PubChem CID 10388923) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea
PubChem CID10388923
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea
SMILESNCc1cccc(N(NC(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C25H26FN5O2/c26-19-7-11-22(12-8-19)31(23-5-3-4-18(16-23)17-27)29-25(33)28-20-9-13-21(14-10-20)30-15-2-1-6-24(30)32/h3-5,7-14,16H,1-2,6,15,17,27H2,(H2,28,29,33)
InChIKeyRZMJGKMJOQOBCC-UHFFFAOYSA-N
XLogP4.68
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-[4-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687249
1-(N-(3-aminophenyl)anilino)-3-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]urea
CID 152670243
2-[3-(aminomethyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337127
(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 124637563
2-[3-(aminomethyl)anilino]-N-methyl-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337429
1-[(4-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38169682
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8716542
N'-(3-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679220
2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 40682745
2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide
CID 69337278
N-[(4-fluorophenyl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9270495
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 30275389

Frequently Asked Questions

What is the IUPAC name of 1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea (CID 10388923) is 1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea is NCc1cccc(N(NC(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccc(F)cc2)c1.
What is the InChIKey of 1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea?
The InChIKey is RZMJGKMJOQOBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c26-19-7-11-22(12-8-19)31(23-5-3-4-18(16-23)17-27)29-25(33)28-20-9-13-21(14-10-20)30-15-2-1-6-24(30)32/h3-5,7-14,16H,1-2,6,15,17,27H2,(H2,28,29,33).
What are the key properties of 1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea?
1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea has a molecular weight of 447.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 10388923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).