cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide

C14H16BrN3O — CID 129358528

IUPACcis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCC[C@@H]1Nc1ccc(Br)cc1C#N
InChIInChI=1S/C14H16BrN3O/c1-17-14(19)11-3-2-4-13(11)18-12-6-5-10(15)7-9(12)8-16/h5-7,11,13,18H,2-4H2,1H3,(H,17,19)/t11-,13+/m1/s1
InChIKeyNLQOVRGEGAGSTB-YPMHNXCESA-N
MW322.21 g/mol
LogP2.65
Rot. Bonds3

About cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide

cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide (PubChem CID 129358528) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide
PubChem CID129358528
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Namecis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCC[C@@H]1Nc1ccc(Br)cc1C#N
InChIInChI=1S/C14H16BrN3O/c1-17-14(19)11-3-2-4-13(11)18-12-6-5-10(15)7-9(12)8-16/h5-7,11,13,18H,2-4H2,1H3,(H,17,19)/t11-,13+/m1/s1
InChIKeyNLQOVRGEGAGSTB-YPMHNXCESA-N
XLogP2.65
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-cyanoanilino)cyclopentane-1-carboxylic acid
CID 114901056
2-[[2-(aminomethyl)cyclopentyl]amino]-5-bromobenzonitrile
CID 82707820
5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile
CID 82708321
trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide
CID 97236999
N-(4-bromo-2-cyanophenyl)-2-methylcyclopropane-1-carboxamide
CID 81498745
2-[(2-aminocyclopropyl)amino]-5-bromobenzonitrile
CID 114893877
N-(4-bromo-2-cyanophenyl)-4-(methylamino)oxolane-3-carboxamide
CID 82708526
1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide
CID 103721853
5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile
CID 82692143
4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
CID 114890613

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide (CID 129358528) is cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide is CNC(=O)[C@@H]1CCC[C@@H]1Nc1ccc(Br)cc1C#N.
What is the InChIKey of cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide?
The InChIKey is NLQOVRGEGAGSTB-YPMHNXCESA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-17-14(19)11-3-2-4-13(11)18-12-6-5-10(15)7-9(12)8-16/h5-7,11,13,18H,2-4H2,1H3,(H,17,19)/t11-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide?
cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 129358528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).