2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide

C27H31N3O2 — CID 142445921

IUPAC2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide
SMILES[H]/N=C/c1c(NC(=O)C(CC)CCC)ccc2nc(-c3ccc(O)cc3)c3c(c12)CCCC3
InChIInChI=1S/C27H31N3O2/c1-3-7-17(4-2)27(32)30-23-14-15-24-25(22(23)16-28)20-8-5-6-9-21(20)26(29-24)18-10-12-19(31)13-11-18/h10-17,28,31H,3-9H2,1-2H3,(H,30,32)/b28-16+
InChIKeyYZALJSPNLNTBJA-LQKURTRISA-N
MW429.56 g/mol
LogP6.25
Rot. Bonds7

About 2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide

2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide (PubChem CID 142445921) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide.

Molecular Properties

Compound Name2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide
PubChem CID142445921
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide
SMILES[H]/N=C/c1c(NC(=O)C(CC)CCC)ccc2nc(-c3ccc(O)cc3)c3c(c12)CCCC3
InChIInChI=1S/C27H31N3O2/c1-3-7-17(4-2)27(32)30-23-14-15-24-25(22(23)16-28)20-8-5-6-9-21(20)26(29-24)18-10-12-19(31)13-11-18/h10-17,28,31H,3-9H2,1-2H3,(H,30,32)/b28-16+
InChIKeyYZALJSPNLNTBJA-LQKURTRISA-N
XLogP6.25
TPSA86.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide?
The IUPAC name of 2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide (CID 142445921) is 2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide.
What is the SMILES notation for 2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide?
The canonical SMILES for 2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide is [H]/N=C/c1c(NC(=O)C(CC)CCC)ccc2nc(-c3ccc(O)cc3)c3c(c12)CCCC3.
What is the InChIKey of 2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide?
The InChIKey is YZALJSPNLNTBJA-LQKURTRISA-N. The full InChI is InChI=1S/C27H31N3O2/c1-3-7-17(4-2)27(32)30-23-14-15-24-25(22(23)16-28)20-8-5-6-9-21(20)26(29-24)18-10-12-19(31)13-11-18/h10-17,28,31H,3-9H2,1-2H3,(H,30,32)/b28-16+.
What are the key properties of 2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide?
2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide has a molecular weight of 429.56 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridin-2-yl]pentanamide is sourced from PubChem (CID 142445921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).