4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide

C27H43ClN4O2 — CID 142976511

IUPAC4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide
SMILESCN(CCCCCCC(=O)NO)c1ccc(N2CCCCC2)cc1.CNC1=CCC(Cl)C=CC1
InChIInChI=1S/C19H31N3O2.C8H12ClN/c1-21(14-6-3-2-5-9-19(23)20-24)17-10-12-18(13-11-17)22-15-7-4-8-16-22;1-10-8-4-2-3-7(9)5-6-8/h10-13,24H,2-9,14-16H2,1H3,(H,20,23);2-3,6-7,10H,4-5H2,1H3
InChIKeyCHHMNTMJQVDJPY-UHFFFAOYSA-N
MW491.12 g/mol
LogP5.62
Rot. Bonds10

About 4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide

4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide (PubChem CID 142976511) has the molecular formula C27H43ClN4O2 and a molecular weight of 491.12 g/mol. Its IUPAC name is 4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide.

Molecular Properties

Compound Name4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide
PubChem CID142976511
Molecular FormulaC27H43ClN4O2
Molecular Weight491.12 g/mol
Exact Mass490.31
IUPAC Name4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide
SMILESCN(CCCCCCC(=O)NO)c1ccc(N2CCCCC2)cc1.CNC1=CCC(Cl)C=CC1
InChIInChI=1S/C19H31N3O2.C8H12ClN/c1-21(14-6-3-2-5-9-19(23)20-24)17-10-12-18(13-11-17)22-15-7-4-8-16-22;1-10-8-4-2-3-7(9)5-6-8/h10-13,24H,2-9,14-16H2,1H3,(H,20,23);2-3,6-7,10H,4-5H2,1H3
InChIKeyCHHMNTMJQVDJPY-UHFFFAOYSA-N
XLogP5.62
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.12
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[bis(2-chloroethyl)amino]phenyl]-N'-hydroxyoctanediamide
CID 145977632
N-[4-(diethylamino)phenyl]-N'-hydroxyoctanediamide
CID 166628013
Hexadecanamide, N-(4-(bis(2-chloroethyl)amino)phenyl)-
CID 3051598
N-[4-(dimethylamino)phenyl]-N'-hydroxyoctanediamide
CID 46205757
N-hydroxy-7-oxo-7-(4-phenylpiperazin-1-yl)heptanamide
CID 10236678
N-[7-(hydroxyamino)-7-oxoheptyl]-N-(4-piperidin-1-ylphenyl)cyclopropanecarboxamide
CID 11295022
N-hydroxy-7-(4-piperidin-1-ylanilino)heptanamide
CID 11313215
N-hydroxy-7-(4-morpholin-4-ylanilino)heptanamide
CID 86016282
N-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-N'-hydroxyoctanediamide
CID 86304349
8-[4-(4-aminophenyl)piperazin-1-yl]-N-hydroxy-8-oxooctanamide
CID 89264603
[7-(Hydroxyamino)-7-oxoheptyl]-(4-piperidin-1-ylphenyl)carbamic acid
CID 91158796
N-hydroxy-8-oxo-8-(4-phenylpiperazin-1-yl)octanamide;propane
CID 91374321

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide?
The IUPAC name of 4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide (CID 142976511) is 4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide.
What is the SMILES notation for 4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide?
The canonical SMILES for 4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide is CN(CCCCCCC(=O)NO)c1ccc(N2CCCCC2)cc1.CNC1=CCC(Cl)C=CC1.
What is the InChIKey of 4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide?
The InChIKey is CHHMNTMJQVDJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.C8H12ClN/c1-21(14-6-3-2-5-9-19(23)20-24)17-10-12-18(13-11-17)22-15-7-4-8-16-22;1-10-8-4-2-3-7(9)5-6-8/h10-13,24H,2-9,14-16H2,1H3,(H,20,23);2-3,6-7,10H,4-5H2,1H3.
What are the key properties of 4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide?
4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide has a molecular weight of 491.12 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methylcyclohepta-1,5-dien-1-amine;N-hydroxy-7-(N-methyl-4-piperidin-1-ylanilino)heptanamide is sourced from PubChem (CID 142976511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).