4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide

C16H26N4O2 — CID 141440293

IUPAC4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1CCC(NC(=O)CN2CCC[C@H]2C#N)CC1
InChIInChI=1S/C16H26N4O2/c1-19(2)16(22)12-5-7-13(8-6-12)18-15(21)11-20-9-3-4-14(20)10-17/h12-14H,3-9,11H2,1-2H3,(H,18,21)/t12?,13?,14-/m0/s1
InChIKeyGUTXGUUIJKXQDT-RUXDESIVSA-N
MW306.41 g/mol
LogP0.74
Rot. Bonds4

About 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide

4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 141440293) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
PubChem CID141440293
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1CCC(NC(=O)CN2CCC[C@H]2C#N)CC1
InChIInChI=1S/C16H26N4O2/c1-19(2)16(22)12-5-7-13(8-6-12)18-15(21)11-20-9-3-4-14(20)10-17/h12-14H,3-9,11H2,1-2H3,(H,18,21)/t12?,13?,14-/m0/s1
InChIKeyGUTXGUUIJKXQDT-RUXDESIVSA-N
XLogP0.74
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide (CID 141440293) is 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide is CN(C)C(=O)C1CCC(NC(=O)CN2CCC[C@H]2C#N)CC1.
What is the InChIKey of 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The InChIKey is GUTXGUUIJKXQDT-RUXDESIVSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-19(2)16(22)12-5-7-13(8-6-12)18-15(21)11-20-9-3-4-14(20)10-17/h12-14H,3-9,11H2,1-2H3,(H,18,21)/t12?,13?,14-/m0/s1.
What are the key properties of 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl]amino]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 141440293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).