N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide

C27H23N5O3 — CID 145296037

IUPACN-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ccncc2N(N=O)c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C27H23N5O3/c1-2-27(33)30-22-11-6-10-21(16-22)29-25-14-15-28-18-26(25)32(31-34)23-12-7-13-24(17-23)35-19-20-8-4-3-5-9-20/h2-18H,1,19H2,(H,28,29)(H,30,33)
InChIKeySSSZSARZTFMDPZ-UHFFFAOYSA-N
MW465.51 g/mol
LogP6.35
Rot. Bonds10

About N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide

N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide (PubChem CID 145296037) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide
PubChem CID145296037
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC NameN-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ccncc2N(N=O)c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C27H23N5O3/c1-2-27(33)30-22-11-6-10-21(16-22)29-25-14-15-28-18-26(25)32(31-34)23-12-7-13-24(17-23)35-19-20-8-4-3-5-9-20/h2-18H,1,19H2,(H,28,29)(H,30,33)
InChIKeySSSZSARZTFMDPZ-UHFFFAOYSA-N
XLogP6.35
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide (CID 145296037) is N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ccncc2N(N=O)c2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide?
The InChIKey is SSSZSARZTFMDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-2-27(33)30-22-11-6-10-21(16-22)29-25-14-15-28-18-26(25)32(31-34)23-12-7-13-24(17-23)35-19-20-8-4-3-5-9-20/h2-18H,1,19H2,(H,28,29)(H,30,33).
What are the key properties of N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide?
N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide has a molecular weight of 465.51 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(N-nitroso-3-phenylmethoxyanilino)-4-pyridinyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 145296037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).