[5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate

C34H48ClN3O5 — CID 129274309

IUPAC[5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate
SMILESCc1c(Cl)cccc1N1CCN(CCCCOc2ccc(/C=C\C=O)c(N(C)COC(=O)OC(C)(C)C(C)(C)C)c2)CC1
InChIInChI=1S/C34H48ClN3O5/c1-26-29(35)13-10-14-30(26)38-20-18-37(19-21-38)17-8-9-23-41-28-16-15-27(12-11-22-39)31(24-28)36(7)25-42-32(40)43-34(5,6)33(2,3)4/h10-16,22,24H,8-9,17-21,23,25H2,1-7H3/b12-11-
InChIKeyLOABQIVRLSHOPO-QXMHVHEDSA-N
MW614.23 g/mol
LogP7.21
Rot. Bonds13

About [5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate

[5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate (PubChem CID 129274309) has the molecular formula C34H48ClN3O5 and a molecular weight of 614.23 g/mol. Its IUPAC name is [5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate.

Molecular Properties

Compound Name[5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate
PubChem CID129274309
Molecular FormulaC34H48ClN3O5
Molecular Weight614.23 g/mol
Exact Mass613.33
IUPAC Name[5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate
SMILESCc1c(Cl)cccc1N1CCN(CCCCOc2ccc(/C=C\C=O)c(N(C)COC(=O)OC(C)(C)C(C)(C)C)c2)CC1
InChIInChI=1S/C34H48ClN3O5/c1-26-29(35)13-10-14-30(26)38-20-18-37(19-21-38)17-8-9-23-41-28-16-15-27(12-11-22-39)31(24-28)36(7)25-42-32(40)43-34(5,6)33(2,3)4/h10-16,22,24H,8-9,17-21,23,25H2,1-7H3/b12-11-
InChIKeyLOABQIVRLSHOPO-QXMHVHEDSA-N
XLogP7.21
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.23
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
[N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate
CID 166691032
1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine
CID 22957128
2-[4-[4-[4-but-3-enyl-3-(dimethylamino)phenoxy]butyl]piperazin-1-yl]-6-chlorobenzenethiol
CID 134425331
(Z)-3-[4-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-[methyl(3-methylbut-3-enyl)amino]phenyl]prop-2-enal
CID 129274075
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate
CID 166691016
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-3-carbaldehyde
CID 25071386
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-tert-butylcarbamate
CID 66810503
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-propylcarbamate
CID 66810506
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide
CID 130218518
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2-yl] N-butylcarbamate
CID 66810567

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate?
The IUPAC name of [5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate (CID 129274309) is [5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate.
What is the SMILES notation for [5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate?
The canonical SMILES for [5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate is Cc1c(Cl)cccc1N1CCN(CCCCOc2ccc(/C=C\C=O)c(N(C)COC(=O)OC(C)(C)C(C)(C)C)c2)CC1.
What is the InChIKey of [5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate?
The InChIKey is LOABQIVRLSHOPO-QXMHVHEDSA-N. The full InChI is InChI=1S/C34H48ClN3O5/c1-26-29(35)13-10-14-30(26)38-20-18-37(19-21-38)17-8-9-23-41-28-16-15-27(12-11-22-39)31(24-28)36(7)25-42-32(40)43-34(5,6)33(2,3)4/h10-16,22,24H,8-9,17-21,23,25H2,1-7H3/b12-11-.
What are the key properties of [5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate?
[5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate has a molecular weight of 614.23 g/mol, XLogP of 7.21, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-N-methyl-2-[(Z)-3-oxoprop-1-enyl]anilino]methyl 2,3,3-trimethylbutan-2-yl carbonate is sourced from PubChem (CID 129274309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).