3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide

C22H28BrN3O — CID 167912499

IUPAC3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide
SMILESCN1CCC(N2CCC(N(C)C(=O)c3cc(Br)cc4ccccc34)C2)CC1
InChIInChI=1S/C22H28BrN3O/c1-24-10-7-18(8-11-24)26-12-9-19(15-26)25(2)22(27)21-14-17(23)13-16-5-3-4-6-20(16)21/h3-6,13-14,18-19H,7-12,15H2,1-2H3
InChIKeyBQRWKXXNAZZDSD-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.84
Rot. Bonds3

About 3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide

3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide (PubChem CID 167912499) has the molecular formula C22H28BrN3O and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide
PubChem CID167912499
Molecular FormulaC22H28BrN3O
Molecular Weight430.39 g/mol
Exact Mass429.14
IUPAC Name3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide
SMILESCN1CCC(N2CCC(N(C)C(=O)c3cc(Br)cc4ccccc34)C2)CC1
InChIInChI=1S/C22H28BrN3O/c1-24-10-7-18(8-11-24)26-12-9-19(15-26)25(2)22(27)21-14-17(23)13-16-5-3-4-6-20(16)21/h3-6,13-14,18-19H,7-12,15H2,1-2H3
InChIKeyBQRWKXXNAZZDSD-UHFFFAOYSA-N
XLogP3.84
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide?
The IUPAC name of 3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide (CID 167912499) is 3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide.
What is the SMILES notation for 3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide?
The canonical SMILES for 3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide is CN1CCC(N2CCC(N(C)C(=O)c3cc(Br)cc4ccccc34)C2)CC1.
What is the InChIKey of 3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide?
The InChIKey is BQRWKXXNAZZDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O/c1-24-10-7-18(8-11-24)26-12-9-19(15-26)25(2)22(27)21-14-17(23)13-16-5-3-4-6-20(16)21/h3-6,13-14,18-19H,7-12,15H2,1-2H3.
What are the key properties of 3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide?
3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 167912499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).