(3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone

C21H25N3O3 — CID 58745647

IUPAC(3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
SMILESCOCc1ccc(C2=NN(C(=O)c3cccc(N)c3)CCC2)cc1COC
InChIInChI=1S/C21H25N3O3/c1-26-13-17-9-8-15(11-18(17)14-27-2)20-7-4-10-24(23-20)21(25)16-5-3-6-19(22)12-16/h3,5-6,8-9,11-12H,4,7,10,13-14,22H2,1-2H3
InChIKeyFNBMBCMFIPLTSY-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.20
Rot. Bonds6

About (3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone

(3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone (PubChem CID 58745647) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
PubChem CID58745647
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
SMILESCOCc1ccc(C2=NN(C(=O)c3cccc(N)c3)CCC2)cc1COC
InChIInChI=1S/C21H25N3O3/c1-26-13-17-9-8-15(11-18(17)14-27-2)20-7-4-10-24(23-20)21(25)16-5-3-6-19(22)12-16/h3,5-6,8-9,11-12H,4,7,10,13-14,22H2,1-2H3
InChIKeyFNBMBCMFIPLTSY-UHFFFAOYSA-N
XLogP3.20
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 11394068
(4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 18403673
N-[3-[6-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]pyridine-4-carboxamide;hydrochloride
CID 18403713
(3-aminophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
CID 89369072
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 66866495
(3-fluorophenyl)-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71203455
[6-(4-amino-3,5-dibromophenyl)-4,5-dihydro-3H-pyridazin-2-yl]-(3,4-dichlorophenyl)methanone
CID 21479608
N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide
CID 23433313
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
(4-chloro-3-fluorophenyl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185011
N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide
CID 23433358

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone?
The IUPAC name of (3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone (CID 58745647) is (3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone.
What is the SMILES notation for (3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone?
The canonical SMILES for (3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone is COCc1ccc(C2=NN(C(=O)c3cccc(N)c3)CCC2)cc1COC.
What is the InChIKey of (3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone?
The InChIKey is FNBMBCMFIPLTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-26-13-17-9-8-15(11-18(17)14-27-2)20-7-4-10-24(23-20)21(25)16-5-3-6-19(22)12-16/h3,5-6,8-9,11-12H,4,7,10,13-14,22H2,1-2H3.
What are the key properties of (3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone?
(3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone has a molecular weight of 367.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[6-[3,4-bis(methoxymethyl)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone is sourced from PubChem (CID 58745647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).