prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate

C14H27N4O3+ — CID 20689047

IUPACprop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate
SMILESC=CCOC(=O)NCCNC(=O)C[N+]1(C)CCN(C)CC1
InChIInChI=1S/C14H26N4O3/c1-4-11-21-14(20)16-6-5-15-13(19)12-18(3)9-7-17(2)8-10-18/h4H,1,5-12H2,2-3H3,(H-,15,16,19,20)/p+1
InChIKeyYGELRLUVUDENBY-UHFFFAOYSA-O
MW299.40 g/mol
LogP-0.59
Rot. Bonds7

About prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate

prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate (PubChem CID 20689047) has the molecular formula C14H27N4O3+ and a molecular weight of 299.40 g/mol. Its IUPAC name is prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate
PubChem CID20689047
Molecular FormulaC14H27N4O3+
Molecular Weight299.40 g/mol
Exact Mass299.21
IUPAC Nameprop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate
SMILESC=CCOC(=O)NCCNC(=O)C[N+]1(C)CCN(C)CC1
InChIInChI=1S/C14H26N4O3/c1-4-11-21-14(20)16-6-5-15-13(19)12-18(3)9-7-17(2)8-10-18/h4H,1,5-12H2,2-3H3,(H-,15,16,19,20)/p+1
InChIKeyYGELRLUVUDENBY-UHFFFAOYSA-O
XLogP-0.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate (CID 20689047) is prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate is C=CCOC(=O)NCCNC(=O)C[N+]1(C)CCN(C)CC1.
What is the InChIKey of prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate?
The InChIKey is YGELRLUVUDENBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H26N4O3/c1-4-11-21-14(20)16-6-5-15-13(19)12-18(3)9-7-17(2)8-10-18/h4H,1,5-12H2,2-3H3,(H-,15,16,19,20)/p+1.
What are the key properties of prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate?
prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate has a molecular weight of 299.40 g/mol, XLogP of -0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[[2-(1,4-dimethylpiperazin-1-ium-1-yl)acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 20689047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).