(3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide

C20H28ClN3O3 — CID 97283033

IUPAC(3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide
SMILESCOCCNC(=O)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H28ClN3O3/c1-27-12-10-22-19(26)24-11-2-3-15(14-24)13-23-18(25)20(8-9-20)16-4-6-17(21)7-5-16/h4-7,15H,2-3,8-14H2,1H3,(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyNJCACRDGOVYIEU-HNNXBMFYSA-N
MW393.92 g/mol
LogP2.56
Rot. Bonds7

About (3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide

(3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide (PubChem CID 97283033) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is (3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide
PubChem CID97283033
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name(3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide
SMILESCOCCNC(=O)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H28ClN3O3/c1-27-12-10-22-19(26)24-11-2-3-15(14-24)13-23-18(25)20(8-9-20)16-4-6-17(21)7-5-16/h4-7,15H,2-3,8-14H2,1H3,(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyNJCACRDGOVYIEU-HNNXBMFYSA-N
XLogP2.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 72920634
1-(4-chlorophenyl)-N-[[(3R)-1-(cyclopent-3-ene-1-carbonyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 97280066
1-(4-chlorophenyl)-N-[[(3S)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 42379771
1-(4-chlorophenyl)-N-[[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 45225489
N-[(4-chlorophenyl)methyl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505510
1-(4-chlorophenyl)-N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]cyclopropane-1-carboxamide
CID 72884299
N-[[(3R)-1-(2-adamantyl)piperidin-3-yl]methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 26392564
1-(4-chlorophenyl)-N-[[(3S)-1-(3-methylsulfanylpropyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 42401799
[1-(4-chlorophenyl)cyclopentyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396144
1-(4-methoxyphenyl)-N-[[(3R)-1-methylpiperidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 95214855
1-(4-chlorophenyl)-N-[[(3S)-1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 42213685
1-(3-chlorophenyl)-N-[(1-ethylpiperidin-3-yl)methyl]cyclopropane-1-carboxamide
CID 51099492

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide (CID 97283033) is (3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide is COCCNC(=O)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of (3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide?
The InChIKey is NJCACRDGOVYIEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-27-12-10-22-19(26)24-11-2-3-15(14-24)13-23-18(25)20(8-9-20)16-4-6-17(21)7-5-16/h4-7,15H,2-3,8-14H2,1H3,(H,22,26)(H,23,25)/t15-/m0/s1.
What are the key properties of (3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide?
(3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]methyl]-N-(2-methoxyethyl)piperidine-1-carboxamide is sourced from PubChem (CID 97283033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).