N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C19H29N3O2+2 — CID 8851277

IUPACN-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESC=CCOc1cccc(C[NH+]2CC[NH+](CC(=O)NC3CC3)CC2)c1
InChIInChI=1S/C19H27N3O2/c1-2-12-24-18-5-3-4-16(13-18)14-21-8-10-22(11-9-21)15-19(23)20-17-6-7-17/h2-5,13,17H,1,6-12,14-15H2,(H,20,23)/p+2
InChIKeyOMZHFUNLTDJWDY-UHFFFAOYSA-P
MW331.46 g/mol
LogP-1.19
Rot. Bonds8

About N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8851277) has the molecular formula C19H29N3O2+2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8851277
Molecular FormulaC19H29N3O2+2
Molecular Weight331.46 g/mol
Exact Mass331.22
IUPAC NameN-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESC=CCOc1cccc(C[NH+]2CC[NH+](CC(=O)NC3CC3)CC2)c1
InChIInChI=1S/C19H27N3O2/c1-2-12-24-18-5-3-4-16(13-18)14-21-8-10-22(11-9-21)15-19(23)20-17-6-7-17/h2-5,13,17H,1,6-12,14-15H2,(H,20,23)/p+2
InChIKeyOMZHFUNLTDJWDY-UHFFFAOYSA-P
XLogP-1.19
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865
2-[3-(2-aminoethyl)phenoxy]-N-cyclopropylacetamide
CID 54930762
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
N-cyclohexyl-2-[3-(hydroxymethyl)phenoxy]acetamide
CID 28562082
bis(3-prop-2-enoxyphenyl) carbonate
CID 175530983
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
cyclopentyl-[(3-prop-2-enoxyphenyl)methyl]azanium
CID 7937281
2-(3-methoxyphenyl)-N-[4-(methylamino)cyclohexyl]acetamide
CID 43653164
2-[3-(aminomethyl)phenoxy]-N-cycloheptylacetamide
CID 62548613
N-cyclohexyl-2-(3-ethylphenoxy)acetamide
CID 731769
1-prop-2-enoxy-3-prop-2-enylbenzene
CID 67362226

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8851277) is N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is C=CCOc1cccc(C[NH+]2CC[NH+](CC(=O)NC3CC3)CC2)c1.
What is the InChIKey of N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is OMZHFUNLTDJWDY-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H27N3O2/c1-2-12-24-18-5-3-4-16(13-18)14-21-8-10-22(11-9-21)15-19(23)20-17-6-7-17/h2-5,13,17H,1,6-12,14-15H2,(H,20,23)/p+2.
What are the key properties of N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 331.46 g/mol, XLogP of -1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[(3-prop-2-enoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8851277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).