2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide

C23H35FN4O3 — CID 134256180

IUPAC2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide
SMILESCC(C)/N=C/c1cccc(C(=O)NCC2(F)CCN(CC3(O)CCOCC3)CC2)c1N
InChIInChI=1S/C23H35FN4O3/c1-17(2)26-14-18-4-3-5-19(20(18)25)21(29)27-15-22(24)6-10-28(11-7-22)16-23(30)8-12-31-13-9-23/h3-5,14,17,30H,6-13,15-16,25H2,1-2H3,(H,27,29)/b26-14+
InChIKeyGZAKPOOWNBOREB-VULFUBBASA-N
MW434.56 g/mol
LogP2.17
Rot. Bonds7

About 2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide

2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide (PubChem CID 134256180) has the molecular formula C23H35FN4O3 and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide
PubChem CID134256180
Molecular FormulaC23H35FN4O3
Molecular Weight434.56 g/mol
Exact Mass434.27
IUPAC Name2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide
SMILESCC(C)/N=C/c1cccc(C(=O)NCC2(F)CCN(CC3(O)CCOCC3)CC2)c1N
InChIInChI=1S/C23H35FN4O3/c1-17(2)26-14-18-4-3-5-19(20(18)25)21(29)27-15-22(24)6-10-28(11-7-22)16-23(30)8-12-31-13-9-23/h3-5,14,17,30H,6-13,15-16,25H2,1-2H3,(H,27,29)/b26-14+
InChIKeyGZAKPOOWNBOREB-VULFUBBASA-N
XLogP2.17
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide?
The IUPAC name of 2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide (CID 134256180) is 2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide.
What is the SMILES notation for 2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide?
The canonical SMILES for 2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide is CC(C)/N=C/c1cccc(C(=O)NCC2(F)CCN(CC3(O)CCOCC3)CC2)c1N.
What is the InChIKey of 2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide?
The InChIKey is GZAKPOOWNBOREB-VULFUBBASA-N. The full InChI is InChI=1S/C23H35FN4O3/c1-17(2)26-14-18-4-3-5-19(20(18)25)21(29)27-15-22(24)6-10-28(11-7-22)16-23(30)8-12-31-13-9-23/h3-5,14,17,30H,6-13,15-16,25H2,1-2H3,(H,27,29)/b26-14+.
What are the key properties of 2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide?
2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide has a molecular weight of 434.56 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-fluoro-1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-3-(propan-2-yliminomethyl)benzamide is sourced from PubChem (CID 134256180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).