5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide

C24H30ClN3O2 — CID 159265969

IUPAC5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide
SMILESC#CCOc1cc(NC)c(Cl)cc1C(=O)NC1CCN(CC2=CCC(C)=CC2)CC1
InChIInChI=1S/C24H30ClN3O2/c1-4-13-30-23-15-22(26-3)21(25)14-20(23)24(29)27-19-9-11-28(12-10-19)16-18-7-5-17(2)6-8-18/h1,5,8,14-15,19,26H,6-7,9-13,16H2,2-3H3,(H,27,29)
InChIKeyKXCJBBIKPHDVNR-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.25
Rot. Bonds7

About 5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide

5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide (PubChem CID 159265969) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide.

Molecular Properties

Compound Name5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide
PubChem CID159265969
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide
SMILESC#CCOc1cc(NC)c(Cl)cc1C(=O)NC1CCN(CC2=CCC(C)=CC2)CC1
InChIInChI=1S/C24H30ClN3O2/c1-4-13-30-23-15-22(26-3)21(25)14-20(23)24(29)27-19-9-11-28(12-10-19)16-18-7-5-17(2)6-8-18/h1,5,8,14-15,19,26H,6-7,9-13,16H2,2-3H3,(H,27,29)
InChIKeyKXCJBBIKPHDVNR-UHFFFAOYSA-N
XLogP4.25
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxy-4-(methylamino)benzamide
CID 70607258
4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride
CID 70607387
N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 3044764
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
CID 8590309
4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 19048306
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 139674673
4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
CID 139814241
2,4-dichloro-N-(1-ethylpiperidin-4-yl)benzamide
CID 17174058
5-chloro-2-methoxy-N-[3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-4-(methylamino)benzamide
CID 19994868
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide?
The IUPAC name of 5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide (CID 159265969) is 5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide.
What is the SMILES notation for 5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide?
The canonical SMILES for 5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide is C#CCOc1cc(NC)c(Cl)cc1C(=O)NC1CCN(CC2=CCC(C)=CC2)CC1.
What is the InChIKey of 5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide?
The InChIKey is KXCJBBIKPHDVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-4-13-30-23-15-22(26-3)21(25)14-20(23)24(29)27-19-9-11-28(12-10-19)16-18-7-5-17(2)6-8-18/h1,5,8,14-15,19,26H,6-7,9-13,16H2,2-3H3,(H,27,29).
What are the key properties of 5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide?
5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide has a molecular weight of 427.98 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(methylamino)-N-[1-[(4-methylcyclohexa-1,4-dien-1-yl)methyl]piperidin-4-yl]-2-prop-2-ynoxybenzamide is sourced from PubChem (CID 159265969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).