2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol

C27H27N5O3 — CID 91931591

IUPAC2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
SMILESO=[N+]([O-])/C=C(\Nc1ccc(CCNCC(O)c2cccnc2)cc1)Nc1cccc2ccccc12
InChIInChI=1S/C27H27N5O3/c33-26(22-7-4-15-28-17-22)18-29-16-14-20-10-12-23(13-11-20)30-27(19-32(34)35)31-25-9-3-6-21-5-1-2-8-24(21)25/h1-13,15,17,19,26,29-31,33H,14,16,18H2/b27-19+
InChIKeyNZUWGBRHIBWJBZ-ZXVVBBHZSA-N
MW469.55 g/mol
LogP4.70
Rot. Bonds11

About 2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol

2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol (PubChem CID 91931591) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
PubChem CID91931591
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
SMILESO=[N+]([O-])/C=C(\Nc1ccc(CCNCC(O)c2cccnc2)cc1)Nc1cccc2ccccc12
InChIInChI=1S/C27H27N5O3/c33-26(22-7-4-15-28-17-22)18-29-16-14-20-10-12-23(13-11-20)30-27(19-32(34)35)31-25-9-3-6-21-5-1-2-8-24(21)25/h1-13,15,17,19,26,29-31,33H,14,16,18H2/b27-19+
InChIKeyNZUWGBRHIBWJBZ-ZXVVBBHZSA-N
XLogP4.70
TPSA112.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-[2-[4-[[(Z)-1-(naphthalen-2-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
CID 10162241
2-[2-[4-[[(E)-1-(3-fluoroanilino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol
CID 91931589
2-(2-phenylethylamino)-1-pyridin-3-ylethanol
CID 20826867
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 46881653
1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
CID 19420719
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46881616
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrazol-1-ylpropanamide
CID 46881840
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-(2-naphthalen-1-yloxypropan-2-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 70271628
4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351389
(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride
CID 45261523
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 19351495
4-[5-[difluoro(phenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351453

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
The IUPAC name of 2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol (CID 91931591) is 2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol.
What is the SMILES notation for 2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
The canonical SMILES for 2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol is O=[N+]([O-])/C=C(\Nc1ccc(CCNCC(O)c2cccnc2)cc1)Nc1cccc2ccccc12.
What is the InChIKey of 2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
The InChIKey is NZUWGBRHIBWJBZ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-26(22-7-4-15-28-17-22)18-29-16-14-20-10-12-23(13-11-20)30-27(19-32(34)35)31-25-9-3-6-21-5-1-2-8-24(21)25/h1-13,15,17,19,26,29-31,33H,14,16,18H2/b27-19+.
What are the key properties of 2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol?
2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol has a molecular weight of 469.55 g/mol, XLogP of 4.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(E)-1-(naphthalen-1-ylamino)-2-nitroethenyl]amino]phenyl]ethylamino]-1-pyridin-3-ylethanol is sourced from PubChem (CID 91931591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).