N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide

C28H32FN7O2 — CID 143171312

IUPACN-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
SMILES[H]/N=C(\N)N(C)C(/N=C\C)=N/COc1ccc(NC(=O)c2cc(F)cc(N3CCCCC3)c2)c2ccccc12
InChIInChI=1S/C28H32FN7O2/c1-3-32-28(35(2)27(30)31)33-18-38-25-12-11-24(22-9-5-6-10-23(22)25)34-26(37)19-15-20(29)17-21(16-19)36-13-7-4-8-14-36/h3,5-6,9-12,15-17H,4,7-8,13-14,18H2,1-2H3,(H3,30,31)(H,34,37)/b32-3-,33-28+
InChIKeyKXVMJJGOSJTINF-HGDMKLEUSA-N
MW517.61 g/mol
LogP4.83
Rot. Bonds6

About N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide

N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide (PubChem CID 143171312) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
PubChem CID143171312
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC NameN-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide
SMILES[H]/N=C(\N)N(C)C(/N=C\C)=N/COc1ccc(NC(=O)c2cc(F)cc(N3CCCCC3)c2)c2ccccc12
InChIInChI=1S/C28H32FN7O2/c1-3-32-28(35(2)27(30)31)33-18-38-25-12-11-24(22-9-5-6-10-23(22)25)34-26(37)19-15-20(29)17-21(16-19)36-13-7-4-8-14-36/h3,5-6,9-12,15-17H,4,7-8,13-14,18H2,1-2H3,(H3,30,31)(H,34,37)/b32-3-,33-28+
InChIKeyKXVMJJGOSJTINF-HGDMKLEUSA-N
XLogP4.83
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?
The IUPAC name of N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide (CID 143171312) is N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?
The canonical SMILES for N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide is [H]/N=C(\N)N(C)C(/N=C\C)=N/COc1ccc(NC(=O)c2cc(F)cc(N3CCCCC3)c2)c2ccccc12.
What is the InChIKey of N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?
The InChIKey is KXVMJJGOSJTINF-HGDMKLEUSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-3-32-28(35(2)27(30)31)33-18-38-25-12-11-24(22-9-5-6-10-23(22)25)34-26(37)19-15-20(29)17-21(16-19)36-13-7-4-8-14-36/h3,5-6,9-12,15-17H,4,7-8,13-14,18H2,1-2H3,(H3,30,31)(H,34,37)/b32-3-,33-28+.
What are the key properties of N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide?
N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide has a molecular weight of 517.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-[[carbamimidoyl(methyl)amino]-[(Z)-ethylideneamino]methylidene]amino]methoxy]naphthalen-1-yl]-3-fluoro-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 143171312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).