1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide

C20H26ClN3O3 — CID 108973265

IUPAC1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
SMILESO=C(NCC1CCCO1)C1(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C20H26ClN3O3/c21-15-3-1-4-16(13-15)23-8-10-24(11-9-23)19(26)20(6-7-20)18(25)22-14-17-5-2-12-27-17/h1,3-4,13,17H,2,5-12,14H2,(H,22,25)
InChIKeyLWSYTVDXFWPOJY-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.06
Rot. Bonds5

About 1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide

1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 108973265) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
PubChem CID108973265
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
SMILESO=C(NCC1CCCO1)C1(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C20H26ClN3O3/c21-15-3-1-4-16(13-15)23-8-10-24(11-9-23)19(26)20(6-7-20)18(25)22-14-17-5-2-12-27-17/h1,3-4,13,17H,2,5-12,14H2,(H,22,25)
InChIKeyLWSYTVDXFWPOJY-UHFFFAOYSA-N
XLogP2.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
CID 108994268
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2948676
2-oxo-N-(oxolan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 108507662
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943652
N-(3-chlorophenyl)-1-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108978188
2-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 53109026
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108960037
N-(oxolan-2-ylmethyl)-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109045596
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119843545
4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105582

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide (CID 108973265) is 1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide is O=C(NCC1CCCO1)C1(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is LWSYTVDXFWPOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c21-15-3-1-4-16(13-15)23-8-10-24(11-9-23)19(26)20(6-7-20)18(25)22-14-17-5-2-12-27-17/h1,3-4,13,17H,2,5-12,14H2,(H,22,25).
What are the key properties of 1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide?
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 391.90 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108973265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).