4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol

C25H30N4O — CID 142445544

IUPAC4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol
SMILES[H]/N=C(\CN(CC)CC)c1c(N)ccc2nc(-c3ccc(O)cc3)c3c(c12)CCCC3
InChIInChI=1S/C25H30N4O/c1-3-29(4-2)15-21(27)24-20(26)13-14-22-23(24)18-7-5-6-8-19(18)25(28-22)16-9-11-17(30)12-10-16/h9-14,27,30H,3-8,15,26H2,1-2H3/b27-21+
InChIKeyVFMNHCGHQYJLNP-SZXQPVLSSA-N
MW402.54 g/mol
LogP4.78
Rot. Bonds6

About 4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol

4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol (PubChem CID 142445544) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol.

Molecular Properties

Compound Name4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol
PubChem CID142445544
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol
SMILES[H]/N=C(\CN(CC)CC)c1c(N)ccc2nc(-c3ccc(O)cc3)c3c(c12)CCCC3
InChIInChI=1S/C25H30N4O/c1-3-29(4-2)15-21(27)24-20(26)13-14-22-23(24)18-7-5-6-8-19(18)25(28-22)16-9-11-17(30)12-10-16/h9-14,27,30H,3-8,15,26H2,1-2H3/b27-21+
InChIKeyVFMNHCGHQYJLNP-SZXQPVLSSA-N
XLogP4.78
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol?
The IUPAC name of 4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol (CID 142445544) is 4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol.
What is the SMILES notation for 4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol?
The canonical SMILES for 4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol is [H]/N=C(\CN(CC)CC)c1c(N)ccc2nc(-c3ccc(O)cc3)c3c(c12)CCCC3.
What is the InChIKey of 4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol?
The InChIKey is VFMNHCGHQYJLNP-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H30N4O/c1-3-29(4-2)15-21(27)24-20(26)13-14-22-23(24)18-7-5-6-8-19(18)25(28-22)16-9-11-17(30)12-10-16/h9-14,27,30H,3-8,15,26H2,1-2H3/b27-21+.
What are the key properties of 4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol?
4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol has a molecular weight of 402.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-[2-(diethylamino)ethanimidoyl]-7,8,9,10-tetrahydrophenanthridin-6-yl]phenol is sourced from PubChem (CID 142445544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).