N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide

C17H22BrN3O3 — CID 60605667

IUPACN-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H22BrN3O3/c18-14-4-1-3-13(11-14)12-19-17(23)21-8-6-20(7-9-21)16(22)15-5-2-10-24-15/h1,3-4,11,15H,2,5-10,12H2,(H,19,23)
InChIKeyCSHVBLFJWPNHBE-UHFFFAOYSA-N
MW396.29 g/mol
LogP1.98
Rot. Bonds3

About N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide

N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide (PubChem CID 60605667) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
PubChem CID60605667
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC NameN-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H22BrN3O3/c18-14-4-1-3-13(11-14)12-19-17(23)21-8-6-20(7-9-21)16(22)15-5-2-10-24-15/h1,3-4,11,15H,2,5-10,12H2,(H,19,23)
InChIKeyCSHVBLFJWPNHBE-UHFFFAOYSA-N
XLogP1.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 6466812
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
N-[(4-methylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 43053198
4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818
N-(furan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 86911870
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879
[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 78789266
3-[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42240852
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300265

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide (CID 60605667) is N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide is O=C(NCc1cccc(Br)c1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
The InChIKey is CSHVBLFJWPNHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3/c18-14-4-1-3-13(11-14)12-19-17(23)21-8-6-20(7-9-21)16(22)15-5-2-10-24-15/h1,3-4,11,15H,2,5-10,12H2,(H,19,23).
What are the key properties of N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 396.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 60605667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).