1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid

C23H36N4O8P2 — CID 131880768

IUPAC1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid
SMILESCCN(CC)CCCC(C)Nc1nc(-c2ccccc2)nc2ccccc12.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C23H30N4.2H3O4P/c1-4-27(5-2)17-11-12-18(3)24-23-20-15-9-10-16-21(20)25-22(26-23)19-13-7-6-8-14-19;2*1-5(2,3)4/h6-10,13-16,18H,4-5,11-12,17H2,1-3H3,(H,24,25,26);2*(H3,1,2,3,4)
InChIKeyYEZJVDLVFHHWIY-UHFFFAOYSA-N
MW558.51 g/mol
LogP3.36
Rot. Bonds9

About 1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid

1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid (PubChem CID 131880768) has the molecular formula C23H36N4O8P2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid
PubChem CID131880768
Molecular FormulaC23H36N4O8P2
Molecular Weight558.51 g/mol
Exact Mass558.20
IUPAC Name1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid
SMILESCCN(CC)CCCC(C)Nc1nc(-c2ccccc2)nc2ccccc12.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C23H30N4.2H3O4P/c1-4-27(5-2)17-11-12-18(3)24-23-20-15-9-10-16-21(20)25-22(26-23)19-13-7-6-8-14-19;2*1-5(2,3)4/h6-10,13-16,18H,4-5,11-12,17H2,1-3H3,(H,24,25,26);2*(H3,1,2,3,4)
InChIKeyYEZJVDLVFHHWIY-UHFFFAOYSA-N
XLogP3.36
TPSA196.57 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 53.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 121402587
4-N-[7-chloro-2-[4-(4-chlorophenyl)phenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 68861292
1-N,1-N-diethyl-4-N-(6-methoxy-2-phenylquinolin-4-yl)pentane-1,4-diamine;phosphoric acid
CID 22210394
1-N,1-N-dimethyl-3-N-(2-pyridin-4-ylquinazolin-4-yl)butane-1,3-diamine
CID 133276695
1-N,1-N-diethyl-4-N-(2-methylquinolin-4-yl)pentane-1,4-diamine
CID 112810281
2-phenyl-N-propan-2-ylquinazolin-4-amine
CID 719252
N-[(2R)-butan-2-yl]-2-(4-methoxyphenyl)quinazolin-4-amine
CID 92725678
4-N-(8-bromo-2-naphthalen-2-ylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 121402541
4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 15946061
(4S)-1-N,1-N-diethyl-4-N-quinolin-2-ylpentane-1,4-diamine
CID 36691119
2-N-[5-(diethylamino)pentan-2-yl]-4-N-(4-nitrophenyl)quinazoline-2,4-diamine
CID 12703358
(4R)-1-N,1-N-diethyl-4-N-naphthalen-1-ylpentane-1,4-diamine
CID 129412307

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid?
The IUPAC name of 1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid (CID 131880768) is 1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid?
The canonical SMILES for 1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid is CCN(CC)CCCC(C)Nc1nc(-c2ccccc2)nc2ccccc12.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid?
The InChIKey is YEZJVDLVFHHWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4.2H3O4P/c1-4-27(5-2)17-11-12-18(3)24-23-20-15-9-10-16-21(20)25-22(26-23)19-13-7-6-8-14-19;2*1-5(2,3)4/h6-10,13-16,18H,4-5,11-12,17H2,1-3H3,(H,24,25,26);2*(H3,1,2,3,4).
What are the key properties of 1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid?
1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid has a molecular weight of 558.51 g/mol, XLogP of 3.36, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid is sourced from PubChem (CID 131880768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).