4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide

C23H29BrN2O2 — CID 18396647

IUPAC4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide
SMILESCOc1ccc2c(c1)C[C@H](N(C)CCCCNC(=O)c1ccc(Br)cc1)CC2
InChIInChI=1S/C23H29BrN2O2/c1-26(21-11-7-17-8-12-22(28-2)16-19(17)15-21)14-4-3-13-25-23(27)18-5-9-20(24)10-6-18/h5-6,8-10,12,16,21H,3-4,7,11,13-15H2,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyQGYPYRQWQVIVRA-OAQYLSRUSA-N
MW445.40 g/mol
LogP4.46
Rot. Bonds8

About 4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide

4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide (PubChem CID 18396647) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide
PubChem CID18396647
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide
SMILESCOc1ccc2c(c1)C[C@H](N(C)CCCCNC(=O)c1ccc(Br)cc1)CC2
InChIInChI=1S/C23H29BrN2O2/c1-26(21-11-7-17-8-12-22(28-2)16-19(17)15-21)14-4-3-13-25-23(27)18-5-9-20(24)10-6-18/h5-6,8-10,12,16,21H,3-4,7,11,13-15H2,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyQGYPYRQWQVIVRA-OAQYLSRUSA-N
XLogP4.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-tributylstannylbenzamide
CID 18396648
4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid
CID 115511176
N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide
CID 18396595
4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride
CID 12843127
2-[cyclopropyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 115511160
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-4-methoxybenzamide
CID 66663510
N-[2-[(4-bromobenzoyl)amino]ethyl]-3,5-dimethoxybenzamide
CID 108539326
2-[ethyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 115511171
4-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 2292601
3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-N,N-dimethylpropanamide
CID 115510410
methyl N-benzyl-N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 23191739
N-[2-(N-acetyl-4-bromoanilino)ethyl]-4-methoxybenzamide
CID 113060353

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide (CID 18396647) is 4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide is COc1ccc2c(c1)C[C@H](N(C)CCCCNC(=O)c1ccc(Br)cc1)CC2.
What is the InChIKey of 4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide?
The InChIKey is QGYPYRQWQVIVRA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-26(21-11-7-17-8-12-22(28-2)16-19(17)15-21)14-4-3-13-25-23(27)18-5-9-20(24)10-6-18/h5-6,8-10,12,16,21H,3-4,7,11,13-15H2,1-2H3,(H,25,27)/t21-/m1/s1.
What are the key properties of 4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide?
4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide has a molecular weight of 445.40 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[[(2R)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]benzamide is sourced from PubChem (CID 18396647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).