2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide

C35H34BrN3O2 — CID 159218719

IUPAC2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide
SMILESBrCc1ccc2ccccc2c1.O=C(NC(=O)c1ccccc1)NC1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C24H25N3O2.C11H9Br/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29);1-7H,8H2
InChIKeyKRKJGOWGIMFQIH-UHFFFAOYSA-N
MW608.58 g/mol
LogP7.68
Rot. Bonds5

About 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide

2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide (PubChem CID 159218719) has the molecular formula C35H34BrN3O2 and a molecular weight of 608.58 g/mol. Its IUPAC name is 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide
PubChem CID159218719
Molecular FormulaC35H34BrN3O2
Molecular Weight608.58 g/mol
Exact Mass607.18
IUPAC Name2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide
SMILESBrCc1ccc2ccccc2c1.O=C(NC(=O)c1ccccc1)NC1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C24H25N3O2.C11H9Br/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29);1-7H,8H2
InChIKeyKRKJGOWGIMFQIH-UHFFFAOYSA-N
XLogP7.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.58
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)benzamide
CID 12942336
N-[(1-phenacylpiperidin-4-yl)carbamoyl]benzamide
CID 12608588
[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-phenylmethanone
CID 19771944
N-methyl-1-(naphthalen-2-ylmethyl)piperidin-4-amine;hydrochloride
CID 119923658
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
5-bromo-N-[(3R)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 171352035
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethylcarbamic acid
CID 68849796
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
3-methoxy-N-[1-[[7-(2-oxoethyl)naphthalen-2-yl]methyl]piperidin-4-yl]benzamide
CID 24954776
N-(1-benzylpiperidin-4-yl)-4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 71460524

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide?
The IUPAC name of 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide (CID 159218719) is 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide.
What is the SMILES notation for 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide?
The canonical SMILES for 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide is BrCc1ccc2ccccc2c1.O=C(NC(=O)c1ccccc1)NC1CCN(Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide?
The InChIKey is KRKJGOWGIMFQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2.C11H9Br/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29);1-7H,8H2.
What are the key properties of 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide?
2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide has a molecular weight of 608.58 g/mol, XLogP of 7.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)naphthalene;N-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]carbamoyl]benzamide is sourced from PubChem (CID 159218719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).