N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide

C24H39N3O2 — CID 42195820

IUPACN-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide
SMILESC=C(C)CC[C@H](C)N1CCC(Oc2cccc(C(=O)N(C)CCN(C)C)c2)CC1
InChIInChI=1S/C24H39N3O2/c1-19(2)10-11-20(3)27-14-12-22(13-15-27)29-23-9-7-8-21(18-23)24(28)26(6)17-16-25(4)5/h7-9,18,20,22H,1,10-17H2,2-6H3/t20-/m0/s1
InChIKeyHQKCQGKTVLTNOO-FQEVSTJZSA-N
MW401.60 g/mol
LogP3.91
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide

N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide (PubChem CID 42195820) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide
PubChem CID42195820
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC NameN-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide
SMILESC=C(C)CC[C@H](C)N1CCC(Oc2cccc(C(=O)N(C)CCN(C)C)c2)CC1
InChIInChI=1S/C24H39N3O2/c1-19(2)10-11-20(3)27-14-12-22(13-15-27)29-23-9-7-8-21(18-23)24(28)26(6)17-16-25(4)5/h7-9,18,20,22H,1,10-17H2,2-6H3/t20-/m0/s1
InChIKeyHQKCQGKTVLTNOO-FQEVSTJZSA-N
XLogP3.91
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide (CID 42195820) is N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide is C=C(C)CC[C@H](C)N1CCC(Oc2cccc(C(=O)N(C)CCN(C)C)c2)CC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide?
The InChIKey is HQKCQGKTVLTNOO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-19(2)10-11-20(3)27-14-12-22(13-15-27)29-23-9-7-8-21(18-23)24(28)26(6)17-16-25(4)5/h7-9,18,20,22H,1,10-17H2,2-6H3/t20-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide?
N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide has a molecular weight of 401.60 g/mol, XLogP of 3.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-[(2S)-5-methylhex-5-en-2-yl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 42195820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).