(E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide

C18H20N6O — CID 146205658

IUPAC(E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide
SMILES[H]/N=C/c1ccc(NC(=O)/C=C/c2cnccc2/C(=C/N)CN)cc1N
InChIInChI=1S/C18H20N6O/c19-8-12-1-3-15(7-17(12)22)24-18(25)4-2-13-11-23-6-5-16(13)14(9-20)10-21/h1-9,11,19H,10,20-22H2,(H,24,25)/b4-2+,14-9+,19-8+
InChIKeyWSLUHXBPGIGLMB-SQTNYEGPSA-N
MW336.40 g/mol
LogP1.57
Rot. Bonds6

About (E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide

(E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide (PubChem CID 146205658) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide
PubChem CID146205658
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide
SMILES[H]/N=C/c1ccc(NC(=O)/C=C/c2cnccc2/C(=C/N)CN)cc1N
InChIInChI=1S/C18H20N6O/c19-8-12-1-3-15(7-17(12)22)24-18(25)4-2-13-11-23-6-5-16(13)14(9-20)10-21/h1-9,11,19H,10,20-22H2,(H,24,25)/b4-2+,14-9+,19-8+
InChIKeyWSLUHXBPGIGLMB-SQTNYEGPSA-N
XLogP1.57
TPSA143.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide (CID 146205658) is (E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide is [H]/N=C/c1ccc(NC(=O)/C=C/c2cnccc2/C(=C/N)CN)cc1N.
What is the InChIKey of (E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide?
The InChIKey is WSLUHXBPGIGLMB-SQTNYEGPSA-N. The full InChI is InChI=1S/C18H20N6O/c19-8-12-1-3-15(7-17(12)22)24-18(25)4-2-13-11-23-6-5-16(13)14(9-20)10-21/h1-9,11,19H,10,20-22H2,(H,24,25)/b4-2+,14-9+,19-8+.
What are the key properties of (E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide?
(E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide has a molecular weight of 336.40 g/mol, XLogP of 1.57, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-amino-4-methanimidoylphenyl)-3-[4-[(Z)-1,3-diaminoprop-1-en-2-yl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 146205658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).