N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

C21H38N5O3+ — CID 78224774

IUPACN-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILES[H]/N=C/C1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC[NH+](C)CC1
InChIInChI=1S/C21H37N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h16-18,22H,2-15H2,1H3,(H,23,28)(H,24,27)/p+1/b22-16+/t18-/m0/s1
InChIKeyYHZFSTGUNPLURH-RMDTYCCRSA-O
MW408.57 g/mol
LogP0.18
Rot. Bonds6

About N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 78224774) has the molecular formula C21H38N5O3+ and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID78224774
Molecular FormulaC21H38N5O3+
Molecular Weight408.57 g/mol
Exact Mass408.30
IUPAC NameN-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILES[H]/N=C/C1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC[NH+](C)CC1
InChIInChI=1S/C21H37N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h16-18,22H,2-15H2,1H3,(H,23,28)(H,24,27)/p+1/b22-16+/t18-/m0/s1
InChIKeyYHZFSTGUNPLURH-RMDTYCCRSA-O
XLogP0.18
TPSA98.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-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 N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 78224774) is N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is [H]/N=C/C1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC[NH+](C)CC1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is YHZFSTGUNPLURH-RMDTYCCRSA-O. The full InChI is InChI=1S/C21H37N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h16-18,22H,2-15H2,1H3,(H,23,28)(H,24,27)/p+1/b22-16+/t18-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[(4-methanimidoyl-1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 78224774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).