4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

C21H23ClN2O4 — CID 143536008

IUPAC4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILESNc1ccc(Cl)cc1C1=CC(c2ccc(OCC(O)CO)cc2)N(C=O)CC1
InChIInChI=1S/C21H23ClN2O4/c22-16-3-6-20(23)19(10-16)15-7-8-24(13-26)21(9-15)14-1-4-18(5-2-14)28-12-17(27)11-25/h1-6,9-10,13,17,21,25,27H,7-8,11-12,23H2
InChIKeyAJPHSBCACXKOBA-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.64
Rot. Bonds7

About 4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 143536008) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
PubChem CID143536008
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILESNc1ccc(Cl)cc1C1=CC(c2ccc(OCC(O)CO)cc2)N(C=O)CC1
InChIInChI=1S/C21H23ClN2O4/c22-16-3-6-20(23)19(10-16)15-7-8-24(13-26)21(9-15)14-1-4-18(5-2-14)28-12-17(27)11-25/h1-6,9-10,13,17,21,25,27H,7-8,11-12,23H2
InChIKeyAJPHSBCACXKOBA-UHFFFAOYSA-N
XLogP2.64
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[amino(methyl)amino]-5-chlorophenyl]-6-[4-(2-methoxyethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143111247
4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane
CID 143535874
7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane
CID 143312453
propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 143312650
4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
CID 82842018
(2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol
CID 155173053
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
1-(4-chlorophenoxy)-3-cyclobutylpropan-2-ol
CID 105100781
(2S)-1-amino-3-(4-chlorophenoxy)propan-2-ol
CID 2049238
6-(2-aminoanilino)-13-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280587
4-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropoxy]benzaldehyde
CID 991924
1-(2-aminophenoxy)-3-(4-chlorophenoxy)propan-2-ol
CID 62267239

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The IUPAC name of 4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 143536008) is 4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.
What is the SMILES notation for 4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The canonical SMILES for 4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is Nc1ccc(Cl)cc1C1=CC(c2ccc(OCC(O)CO)cc2)N(C=O)CC1.
What is the InChIKey of 4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The InChIKey is AJPHSBCACXKOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c22-16-3-6-20(23)19(10-16)15-7-8-24(13-26)21(9-15)14-1-4-18(5-2-14)28-12-17(27)11-25/h1-6,9-10,13,17,21,25,27H,7-8,11-12,23H2.
What are the key properties of 4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 402.88 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 143536008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).