2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide

C26H26N6O2 — CID 174250704

IUPAC2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1ccc(-c2cc(Oc3ccc4cnn(C)c4c3)ccn2)cc1CC
InChIInChI=1S/C26H26N6O2/c1-4-17-13-18(6-8-22(17)26(33)31-25(27)10-11-28-2)23-14-21(9-12-29-23)34-20-7-5-19-16-30-32(3)24(19)15-20/h5-16,28H,4H2,1-3H3,(H2,27,31,33)/b11-10-
InChIKeyRKDHAIIBJRCSPC-KHPPLWFESA-N
MW454.53 g/mol
LogP4.43
Rot. Bonds7

About 2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide

2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide (PubChem CID 174250704) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide
PubChem CID174250704
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1ccc(-c2cc(Oc3ccc4cnn(C)c4c3)ccn2)cc1CC
InChIInChI=1S/C26H26N6O2/c1-4-17-13-18(6-8-22(17)26(33)31-25(27)10-11-28-2)23-14-21(9-12-29-23)34-20-7-5-19-16-30-32(3)24(19)15-20/h5-16,28H,4H2,1-3H3,(H2,27,31,33)/b11-10-
InChIKeyRKDHAIIBJRCSPC-KHPPLWFESA-N
XLogP4.43
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide?
The IUPAC name of 2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide (CID 174250704) is 2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide.
What is the SMILES notation for 2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide?
The canonical SMILES for 2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide is [H]/N=C(\C=C/NC)NC(=O)c1ccc(-c2cc(Oc3ccc4cnn(C)c4c3)ccn2)cc1CC.
What is the InChIKey of 2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide?
The InChIKey is RKDHAIIBJRCSPC-KHPPLWFESA-N. The full InChI is InChI=1S/C26H26N6O2/c1-4-17-13-18(6-8-22(17)26(33)31-25(27)10-11-28-2)23-14-21(9-12-29-23)34-20-7-5-19-16-30-32(3)24(19)15-20/h5-16,28H,4H2,1-3H3,(H2,27,31,33)/b11-10-.
What are the key properties of 2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide?
2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(Z)-3-(methylamino)prop-2-enimidoyl]-4-[4-(1-methylindazol-6-yl)oxy-2-pyridinyl]benzamide is sourced from PubChem (CID 174250704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).