N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide

C27H29BrN2O3 — CID 174445242

IUPACN-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@H](N(Cc1ccccc1)C(=O)Cc1cccc(Br)c1)C[C@H](C)N2
InChIInChI=1S/C27H29BrN2O3/c1-18-12-24(22-15-25(32-2)26(33-3)16-23(22)29-18)30(17-19-8-5-4-6-9-19)27(31)14-20-10-7-11-21(28)13-20/h4-11,13,15-16,18,24,29H,12,14,17H2,1-3H3/t18-,24+/m0/s1
InChIKeyVLTHAMMTUCWFST-MHECFPHRSA-N
MW509.44 g/mol
LogP5.98
Rot. Bonds7

About N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide

N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide (PubChem CID 174445242) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide
PubChem CID174445242
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC NameN-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide
SMILESCOc1cc2c(cc1OC)[C@H](N(Cc1ccccc1)C(=O)Cc1cccc(Br)c1)C[C@H](C)N2
InChIInChI=1S/C27H29BrN2O3/c1-18-12-24(22-15-25(32-2)26(33-3)16-23(22)29-18)30(17-19-8-5-4-6-9-19)27(31)14-20-10-7-11-21(28)13-20/h4-11,13,15-16,18,24,29H,12,14,17H2,1-3H3/t18-,24+/m0/s1
InChIKeyVLTHAMMTUCWFST-MHECFPHRSA-N
XLogP5.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide (CID 174445242) is N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide is COc1cc2c(cc1OC)[C@H](N(Cc1ccccc1)C(=O)Cc1cccc(Br)c1)C[C@H](C)N2.
What is the InChIKey of N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide?
The InChIKey is VLTHAMMTUCWFST-MHECFPHRSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-18-12-24(22-15-25(32-2)26(33-3)16-23(22)29-18)30(17-19-8-5-4-6-9-19)27(31)14-20-10-7-11-21(28)13-20/h4-11,13,15-16,18,24,29H,12,14,17H2,1-3H3/t18-,24+/m0/s1.
What are the key properties of N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide?
N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide has a molecular weight of 509.44 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-bromophenyl)-N-[(2S,4R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]acetamide is sourced from PubChem (CID 174445242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).