4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide

C15H20BrN3O — CID 113103702

IUPAC4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(c2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C15H20BrN3O/c1-3-6-17-15(20)19-9-7-18(8-10-19)13-5-4-12(2)14(16)11-13/h3-5,11H,1,6-10H2,2H3,(H,17,20)
InChIKeyBWUZQQYWNQWITQ-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.78
Rot. Bonds3

About 4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide

4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide (PubChem CID 113103702) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide
PubChem CID113103702
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(c2ccc(C)c(Br)c2)CC1
InChIInChI=1S/C15H20BrN3O/c1-3-6-17-15(20)19-9-7-18(8-10-19)13-5-4-12(2)14(16)11-13/h3-5,11H,1,6-10H2,2H3,(H,17,20)
InChIKeyBWUZQQYWNQWITQ-UHFFFAOYSA-N
XLogP2.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108746
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103733
4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105872
4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108593
2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone
CID 82124959
4-(4-bromo-3-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105384
4-[4-(diethylamino)-2-methylphenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103750
1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113077319
4-(2,6-difluorophenyl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103755
N-(3-bromo-4-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113496
4-(4-methylphenyl)-N-propylpiperazine-1-carboxamide
CID 110874514
N-prop-2-enylpyrrolidine-1-carboxamide
CID 102517238

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide (CID 113103702) is 4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide is C=CCNC(=O)N1CCN(c2ccc(C)c(Br)c2)CC1.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide?
The InChIKey is BWUZQQYWNQWITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-3-6-17-15(20)19-9-7-18(8-10-19)13-5-4-12(2)14(16)11-13/h3-5,11H,1,6-10H2,2H3,(H,17,20).
What are the key properties of 4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide?
4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide has a molecular weight of 338.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide is sourced from PubChem (CID 113103702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).