N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide

C25H30ClF2N5O2 — CID 89400079

IUPACN-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cc(/C(N)=N/c2ccc(F)c(Cl)c2)c(NC)cc1OCCCN1CCCCC1
InChIInChI=1S/C25H30ClF2N5O2/c1-16(27)25(34)32-22-14-18(24(29)31-17-7-8-20(28)19(26)13-17)21(30-2)15-23(22)35-12-6-11-33-9-4-3-5-10-33/h7-8,13-15,30H,1,3-6,9-12H2,2H3,(H2,29,31)(H,32,34)
InChIKeyUBMOTJGQBRKUAI-UHFFFAOYSA-N
MW506.00 g/mol
LogP5.23
Rot. Bonds10

About N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide

N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide (PubChem CID 89400079) has the molecular formula C25H30ClF2N5O2 and a molecular weight of 506.00 g/mol. Its IUPAC name is N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide
PubChem CID89400079
Molecular FormulaC25H30ClF2N5O2
Molecular Weight506.00 g/mol
Exact Mass505.21
IUPAC NameN-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cc(/C(N)=N/c2ccc(F)c(Cl)c2)c(NC)cc1OCCCN1CCCCC1
InChIInChI=1S/C25H30ClF2N5O2/c1-16(27)25(34)32-22-14-18(24(29)31-17-7-8-20(28)19(26)13-17)21(30-2)15-23(22)35-12-6-11-33-9-4-3-5-10-33/h7-8,13-15,30H,1,3-6,9-12H2,2H3,(H2,29,31)(H,32,34)
InChIKeyUBMOTJGQBRKUAI-UHFFFAOYSA-N
XLogP5.23
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(ethenylamino)-2-(2-fluoroethoxy)phenyl]-4-piperidin-1-ylbut-2-enamide
CID 87059857
N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide
CID 123170886
2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
CID 46179602
N'-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-5-nitrobenzenecarboximidamide
CID 89334542
N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148169
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71206243
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342375
N-(4-chloro-2-fluorophenyl)-4-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-6-amine
CID 18753414
4-(3-chloro-4-fluoroanilino)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinoline-3-carboxamide
CID 44571099
[2-(methylamino)-2-oxoethyl] 4-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxylate
CID 67305101

Frequently Asked Questions

What is the IUPAC name of N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide (CID 89400079) is N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cc(/C(N)=N/c2ccc(F)c(Cl)c2)c(NC)cc1OCCCN1CCCCC1.
What is the InChIKey of N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide?
The InChIKey is UBMOTJGQBRKUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N5O2/c1-16(27)25(34)32-22-14-18(24(29)31-17-7-8-20(28)19(26)13-17)21(30-2)15-23(22)35-12-6-11-33-9-4-3-5-10-33/h7-8,13-15,30H,1,3-6,9-12H2,2H3,(H2,29,31)(H,32,34).
What are the key properties of N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide?
N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide has a molecular weight of 506.00 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-4-(methylamino)-2-(3-piperidin-1-ylpropoxy)phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 89400079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).