N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide

C27H34BrN3O2 — CID 18971998

IUPACN-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide
SMILESCCCCOCC(=O)Nc1ccc2[nH]c3c(c2c1)CC(CNC(C)c1ccc(Br)cc1)CC3
InChIInChI=1S/C27H34BrN3O2/c1-3-4-13-33-17-27(32)30-22-10-12-26-24(15-22)23-14-19(5-11-25(23)31-26)16-29-18(2)20-6-8-21(28)9-7-20/h6-10,12,15,18-19,29,31H,3-5,11,13-14,16-17H2,1-2H3,(H,30,32)
InChIKeyWAHGWNJURCHQQG-UHFFFAOYSA-N
MW512.49 g/mol
LogP6.14
Rot. Bonds10

About N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide

N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide (PubChem CID 18971998) has the molecular formula C27H34BrN3O2 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide.

Molecular Properties

Compound NameN-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide
PubChem CID18971998
Molecular FormulaC27H34BrN3O2
Molecular Weight512.49 g/mol
Exact Mass511.18
IUPAC NameN-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide
SMILESCCCCOCC(=O)Nc1ccc2[nH]c3c(c2c1)CC(CNC(C)c1ccc(Br)cc1)CC3
InChIInChI=1S/C27H34BrN3O2/c1-3-4-13-33-17-27(32)30-22-10-12-26-24(15-22)23-14-19(5-11-25(23)31-26)16-29-18(2)20-6-8-21(28)9-7-20/h6-10,12,15,18-19,29,31H,3-5,11,13-14,16-17H2,1-2H3,(H,30,32)
InChIKeyWAHGWNJURCHQQG-UHFFFAOYSA-N
XLogP6.14
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]cyclopropanecarboxamide
CID 22611246
N-[6-(diethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide;hydrochloride
CID 70157355
(3R)-6-bromo-N-[(1R)-1-(4-nitrophenyl)ethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
CID 54353659
N-[6-(ethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
CID 22611338
prop-2-enyl N-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]carbamate
CID 54473685
(1S)-1-(4-bromophenyl)-N-(cyclopentylmethyl)ethanamine
CID 81355288
2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
CID 119197860
(2R)-N-[(3S)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-4,4,4-trifluoro-2-methylbutanamide
CID 92758575
N-[6-(aminomethyl)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-3-(trifluoromethoxy)benzamide
CID 18971914
N-(4-bromophenyl)-2-[2-(methylamino)ethoxy]acetamide
CID 62336625
(6R)-6-methyl-N-[(1R)-1-pyridin-4-ylethyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 41376896
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-2-methylcyclohexa-2,5-diene-1-carboxamide
CID 46098178

Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide?
The IUPAC name of N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide (CID 18971998) is N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide.
What is the SMILES notation for N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide?
The canonical SMILES for N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide is CCCCOCC(=O)Nc1ccc2[nH]c3c(c2c1)CC(CNC(C)c1ccc(Br)cc1)CC3.
What is the InChIKey of N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide?
The InChIKey is WAHGWNJURCHQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN3O2/c1-3-4-13-33-17-27(32)30-22-10-12-26-24(15-22)23-14-19(5-11-25(23)31-26)16-29-18(2)20-6-8-21(28)9-7-20/h6-10,12,15,18-19,29,31H,3-5,11,13-14,16-17H2,1-2H3,(H,30,32).
What are the key properties of N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide?
N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide has a molecular weight of 512.49 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-(4-bromophenyl)ethylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-2-butoxyacetamide is sourced from PubChem (CID 18971998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).