2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde

C24H29N3O3 — CID 174379763

IUPAC2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde
SMILESCOc1ccc(C2=NN(Cc3ccc(N)cc3)C(C=O)CC2)cc1OC1CCCC1
InChIInChI=1S/C24H29N3O3/c1-29-23-13-8-18(14-24(23)30-21-4-2-3-5-21)22-12-11-20(16-28)27(26-22)15-17-6-9-19(25)10-7-17/h6-10,13-14,16,20-21H,2-5,11-12,15,25H2,1H3
InChIKeyQQTQAQYJNCRRBW-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.17
Rot. Bonds7

About 2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde

2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde (PubChem CID 174379763) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde
PubChem CID174379763
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde
SMILESCOc1ccc(C2=NN(Cc3ccc(N)cc3)C(C=O)CC2)cc1OC1CCCC1
InChIInChI=1S/C24H29N3O3/c1-29-23-13-8-18(14-24(23)30-21-4-2-3-5-21)22-12-11-20(16-28)27(26-22)15-17-6-9-19(25)10-7-17/h6-10,13-14,16,20-21H,2-5,11-12,15,25H2,1H3
InChIKeyQQTQAQYJNCRRBW-UHFFFAOYSA-N
XLogP4.17
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[amino-[6-(3-cyclopentyloxy-4-methoxyphenyl)-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]benzoate
CID 174368697
2-[1-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]piperidin-2-yl]acetamide
CID 174461773
N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 174367871
N-[4-[[3-(3-cyclopentyloxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]propanamide
CID 18623336
(4S)-1-[(4-aminophenyl)methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)imidazolidin-2-one
CID 54376016
methyl N-[3-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-3-formyl-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]carbamate
CID 174461803
N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 175240725
N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]pyridine-3-carboxamide
CID 10299730
(4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68921229
N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 174461928
4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
CID 86755617
N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 174461772

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The IUPAC name of 2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde (CID 174379763) is 2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde is COc1ccc(C2=NN(Cc3ccc(N)cc3)C(C=O)CC2)cc1OC1CCCC1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
The InChIKey is QQTQAQYJNCRRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-29-23-13-8-18(14-24(23)30-21-4-2-3-5-21)22-12-11-20(16-28)27(26-22)15-17-6-9-19(25)10-7-17/h6-10,13-14,16,20-21H,2-5,11-12,15,25H2,1H3.
What are the key properties of 2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde?
2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde has a molecular weight of 407.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-3-carbaldehyde is sourced from PubChem (CID 174379763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).