5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide

C16H23BrN2O3 — CID 98612302

IUPAC5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CCNC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H23BrN2O3/c1-10-4-3-5-12(11(10)2)19-15(20)8-9-18-16(21)13-6-7-14(17)22-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11+,12+/m1/s1
InChIKeyDBKNNBFDBPBUGU-WOPDTQHZSA-N
MW371.28 g/mol
LogP3.10
Rot. Bonds5

About 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide

5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide (PubChem CID 98612302) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide
PubChem CID98612302
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CCNC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H23BrN2O3/c1-10-4-3-5-12(11(10)2)19-15(20)8-9-18-16(21)13-6-7-14(17)22-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11+,12+/m1/s1
InChIKeyDBKNNBFDBPBUGU-WOPDTQHZSA-N
XLogP3.10
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide with MolForge

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Related Compounds

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 11918477
5-bromo-N-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 7976083
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 11923548
4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 11920009
2-chloro-N-[3-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 11920005
N-[3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 39948332
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-methylfuran-2-carboxamide
CID 51969450
N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide
CID 40640694
5-bromo-N-(2-cyclopentylethyl)furan-2-carboxamide
CID 55028748
5-bromo-N-[3-(heptylamino)-3-oxopropyl]furan-2-carboxamide
CID 3670554
N-(2-methylcyclohexyl)-3-[(2-phenylacetyl)amino]propanamide
CID 24593173
N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
CID 4987743

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide (CID 98612302) is 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CCNC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide?
The InChIKey is DBKNNBFDBPBUGU-WOPDTQHZSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-10-4-3-5-12(11(10)2)19-15(20)8-9-18-16(21)13-6-7-14(17)22-13/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11+,12+/m1/s1.
What are the key properties of 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide?
5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide has a molecular weight of 371.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 98612302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).