4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one

C21H23N3O — CID 168985616

IUPAC4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one
SMILESCCN(CC)c1ccc2c(c1)CC(=O)C=C2NCc1cc#ccc1N
InChIInChI=1S/C21H23N3O/c1-3-24(4-2)17-9-10-19-16(11-17)12-18(25)13-21(19)23-14-15-7-5-6-8-20(15)22/h7-11,13,23H,3-4,12,14,22H2,1-2H3
InChIKeyRKFKROCINBQMPT-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.97
Rot. Bonds6

About 4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one

4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one (PubChem CID 168985616) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one.

Molecular Properties

Compound Name4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one
PubChem CID168985616
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one
SMILESCCN(CC)c1ccc2c(c1)CC(=O)C=C2NCc1cc#ccc1N
InChIInChI=1S/C21H23N3O/c1-3-24(4-2)17-9-10-19-16(11-17)12-18(25)13-21(19)23-14-15-7-5-6-8-20(15)22/h7-11,13,23H,3-4,12,14,22H2,1-2H3
InChIKeyRKFKROCINBQMPT-UHFFFAOYSA-N
XLogP2.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one?
The IUPAC name of 4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one (CID 168985616) is 4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one.
What is the SMILES notation for 4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one?
The canonical SMILES for 4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one is CCN(CC)c1ccc2c(c1)CC(=O)C=C2NCc1cc#ccc1N.
What is the InChIKey of 4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one?
The InChIKey is RKFKROCINBQMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-24(4-2)17-9-10-19-16(11-17)12-18(25)13-21(19)23-14-15-7-5-6-8-20(15)22/h7-11,13,23H,3-4,12,14,22H2,1-2H3.
What are the key properties of 4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one?
4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one has a molecular weight of 333.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-aminocyclohexa-1,5-dien-3-yn-1-yl)methylamino]-7-(diethylamino)-1H-naphthalen-2-one is sourced from PubChem (CID 168985616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).