N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline

C31H36Cl2FN5O — CID 145231331

IUPACN-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline
SMILES[H]/N=C(C(/Nc1cc(F)c(N2CCCCC2)cc1C)=C(/C)CC)\c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C31H36Cl2FN5O/c1-5-18(2)31(38-27-15-25(34)28(13-19(27)3)39-11-7-6-8-12-39)30(36)22-14-21(9-10-26(22)35)40-20(4)29-23(32)16-37-17-24(29)33/h9-10,13-17,20,36,38H,5-8,11-12,35H2,1-4H3/b31-18+,36-30+
InChIKeyXJYDRZLSFXZRRV-XFYQUHLQSA-N
MW584.57 g/mol
LogP8.71
Rot. Bonds9

About N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline

N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline (PubChem CID 145231331) has the molecular formula C31H36Cl2FN5O and a molecular weight of 584.57 g/mol. Its IUPAC name is N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline.

Molecular Properties

Compound NameN-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline
PubChem CID145231331
Molecular FormulaC31H36Cl2FN5O
Molecular Weight584.57 g/mol
Exact Mass583.23
IUPAC NameN-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline
SMILES[H]/N=C(C(/Nc1cc(F)c(N2CCCCC2)cc1C)=C(/C)CC)\c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C31H36Cl2FN5O/c1-5-18(2)31(38-27-15-25(34)28(13-19(27)3)39-11-7-6-8-12-39)30(36)22-14-21(9-10-26(22)35)40-20(4)29-23(32)16-37-17-24(29)33/h9-10,13-17,20,36,38H,5-8,11-12,35H2,1-4H3/b31-18+,36-30+
InChIKeyXJYDRZLSFXZRRV-XFYQUHLQSA-N
XLogP8.71
TPSA87.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline?
The IUPAC name of N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline (CID 145231331) is N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline.
What is the SMILES notation for N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline?
The canonical SMILES for N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline is [H]/N=C(C(/Nc1cc(F)c(N2CCCCC2)cc1C)=C(/C)CC)\c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline?
The InChIKey is XJYDRZLSFXZRRV-XFYQUHLQSA-N. The full InChI is InChI=1S/C31H36Cl2FN5O/c1-5-18(2)31(38-27-15-25(34)28(13-19(27)3)39-11-7-6-8-12-39)30(36)22-14-21(9-10-26(22)35)40-20(4)29-23(32)16-37-17-24(29)33/h9-10,13-17,20,36,38H,5-8,11-12,35H2,1-4H3/b31-18+,36-30+.
What are the key properties of N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline?
N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline has a molecular weight of 584.57 g/mol, XLogP of 8.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-1-imino-3-methylpent-2-en-2-yl]-5-fluoro-2-methyl-4-piperidin-1-ylaniline is sourced from PubChem (CID 145231331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).