N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide

C25H36N2O2 — CID 161223687

IUPACN-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide
SMILESCCCCCCCCCCCCc1ccc(C(=O)NCC(=O)C2(C#N)CC2)cc1
InChIInChI=1S/C25H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)24(29)27-19-23(28)25(20-26)17-18-25/h13-16H,2-12,17-19H2,1H3,(H,27,29)
InChIKeyJVPLMGRXNIWPQQ-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.75
Rot. Bonds15

About N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide

N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide (PubChem CID 161223687) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide.

Molecular Properties

Compound NameN-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide
PubChem CID161223687
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC NameN-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide
SMILESCCCCCCCCCCCCc1ccc(C(=O)NCC(=O)C2(C#N)CC2)cc1
InChIInChI=1S/C25H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)24(29)27-19-23(28)25(20-26)17-18-25/h13-16H,2-12,17-19H2,1H3,(H,27,29)
InChIKeyJVPLMGRXNIWPQQ-UHFFFAOYSA-N
XLogP5.75
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-iminoethyl)-4-octylbenzamide
CID 44544128
4-hexyl-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 19757563
N-hexyl-4-propylbenzamide
CID 70894310
4-butyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 80717510
(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
CID 19819440
(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
CID 19819361
4-pentylbenzoyl bromide
CID 87349955
N'-(1-cyanocyclopropanecarbonyl)-4-methoxy-3-undecylbenzohydrazide
CID 118255261
N-pentyl-4-propylbenzamide
CID 70894308
4-decyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
CID 123533155
4-hexadecyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
CID 123182147
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide?
The IUPAC name of N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide (CID 161223687) is N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide.
What is the SMILES notation for N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide?
The canonical SMILES for N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide is CCCCCCCCCCCCc1ccc(C(=O)NCC(=O)C2(C#N)CC2)cc1.
What is the InChIKey of N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide?
The InChIKey is JVPLMGRXNIWPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)24(29)27-19-23(28)25(20-26)17-18-25/h13-16H,2-12,17-19H2,1H3,(H,27,29).
What are the key properties of N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide?
N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide has a molecular weight of 396.58 g/mol, XLogP of 5.75, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide is sourced from PubChem (CID 161223687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).