(3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide

C16H29N5O — CID 97219036

IUPAC(3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide
SMILESCCN(CC)[C@H]1CCN(C(=O)NC2CCN(CC#N)CC2)C1
InChIInChI=1S/C16H29N5O/c1-3-20(4-2)15-7-11-21(13-15)16(22)18-14-5-9-19(10-6-14)12-8-17/h14-15H,3-7,9-13H2,1-2H3,(H,18,22)/t15-/m0/s1
InChIKeyUYOXRTWDPUQBDK-HNNXBMFYSA-N
MW307.44 g/mol
LogP1.10
Rot. Bonds5

About (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide

(3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide (PubChem CID 97219036) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide
PubChem CID97219036
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name(3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide
SMILESCCN(CC)[C@H]1CCN(C(=O)NC2CCN(CC#N)CC2)C1
InChIInChI=1S/C16H29N5O/c1-3-20(4-2)15-7-11-21(13-15)16(22)18-14-5-9-19(10-6-14)12-8-17/h14-15H,3-7,9-13H2,1-2H3,(H,18,22)/t15-/m0/s1
InChIKeyUYOXRTWDPUQBDK-HNNXBMFYSA-N
XLogP1.10
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide (CID 97219036) is (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide is CCN(CC)[C@H]1CCN(C(=O)NC2CCN(CC#N)CC2)C1.
What is the InChIKey of (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide?
The InChIKey is UYOXRTWDPUQBDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-3-20(4-2)15-7-11-21(13-15)16(22)18-14-5-9-19(10-6-14)12-8-17/h14-15H,3-7,9-13H2,1-2H3,(H,18,22)/t15-/m0/s1.
What are the key properties of (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide?
(3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(cyanomethyl)piperidin-4-yl]-3-(diethylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97219036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).