1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol

C22H29ClN4O — CID 143375531

IUPAC1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol
SMILESCC(O)(NCCN1CC=C(c2ccc(Cl)cc2)CC1)C1=C/CN/C=N\C/C=C\1
InChIInChI=1S/C22H29ClN4O/c1-22(28,20-3-2-11-24-17-25-12-8-20)26-13-16-27-14-9-19(10-15-27)18-4-6-21(23)7-5-18/h2-9,17,26,28H,10-16H2,1H3,(H,24,25)/b3-2-,20-8+
InChIKeyZAXLHKXDVLNSLP-GJAVOEGVSA-N
MW400.95 g/mol
LogP2.84
Rot. Bonds6

About 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol

1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol (PubChem CID 143375531) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol.

Molecular Properties

Compound Name1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol
PubChem CID143375531
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol
SMILESCC(O)(NCCN1CC=C(c2ccc(Cl)cc2)CC1)C1=C/CN/C=N\C/C=C\1
InChIInChI=1S/C22H29ClN4O/c1-22(28,20-3-2-11-24-17-25-12-8-20)26-13-16-27-14-9-19(10-15-27)18-4-6-21(23)7-5-18/h2-9,17,26,28H,10-16H2,1H3,(H,24,25)/b3-2-,20-8+
InChIKeyZAXLHKXDVLNSLP-GJAVOEGVSA-N
XLogP2.84
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-oxopyrrolidine-1-carboxamide
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CID 3775071
3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)propan-1-ol
CID 23362144
2-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
CID 90752965
3-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-6,8-dimethyl-1H-quinazoline-2,4-dione
CID 18630939
6-[4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]but-1-ynyl]pyridin-3-amine
CID 67550073
1-[2-[4-(4-chlorophenyl)phenyl]ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 19612154
1-(4-benzylphenyl)-3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 10251306
3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(2,4-dimethoxyphenyl)propan-1-ol
CID 23362116
2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-(4-fluorophenyl)pyridine
CID 70353115
(2S)-3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 25104183
N-[(4-chlorophenyl)methyl]-2-[4-[1-(4-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 53027057

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol?
The IUPAC name of 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol (CID 143375531) is 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol.
What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol?
The canonical SMILES for 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol is CC(O)(NCCN1CC=C(c2ccc(Cl)cc2)CC1)C1=C/CN/C=N\C/C=C\1.
What is the InChIKey of 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol?
The InChIKey is ZAXLHKXDVLNSLP-GJAVOEGVSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-22(28,20-3-2-11-24-17-25-12-8-20)26-13-16-27-14-9-19(10-15-27)18-4-6-21(23)7-5-18/h2-9,17,26,28H,10-16H2,1H3,(H,24,25)/b3-2-,20-8+.
What are the key properties of 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol?
1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol has a molecular weight of 400.95 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethylamino]-1-[(5Z,7E)-4,9-dihydro-1H-1,3-diazonin-7-yl]ethanol is sourced from PubChem (CID 143375531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).